3-(aminomethyl)-N-[(2Z)-1-[3-(3-cyclopropyl-1-phenylpropyl)-4-fluorophenyl]boranylidene-4-(trifluoromethyl)penta-2,4-dien-2-yl]-N-methylaniline

C32H33BF4N2 — CID 144916526

IUPAC3-(aminomethyl)-N-[(2Z)-1-[3-(3-cyclopropyl-1-phenylpropyl)-4-fluorophenyl]boranylidene-4-(trifluoromethyl)penta-2,4-dien-2-yl]-N-methylaniline
SMILESC=C(/C=C(/C=B/c1ccc(F)c(C(CCC2CC2)c2ccccc2)c1)N(C)c1cccc(CN)c1)C(F)(F)F
InChIInChI=1S/C32H33BF4N2/c1-22(32(35,36)37)17-28(39(2)27-10-6-7-24(18-27)21-38)20-33-26-14-16-31(34)30(19-26)29(15-13-23-11-12-23)25-8-4-3-5-9-25/h3-10,14,16-20,23,29H,1,11-13,15,21,38H2,2H3/b28-17-
InChIKeyOMLXIMCTYCVCIN-QRQIAZFYSA-N
MW532.43 g/mol
LogP6.88
Rot. Bonds11

About 3-(aminomethyl)-N-[(2Z)-1-[3-(3-cyclopropyl-1-phenylpropyl)-4-fluorophenyl]boranylidene-4-(trifluoromethyl)penta-2,4-dien-2-yl]-N-methylaniline

3-(aminomethyl)-N-[(2Z)-1-[3-(3-cyclopropyl-1-phenylpropyl)-4-fluorophenyl]boranylidene-4-(trifluoromethyl)penta-2,4-dien-2-yl]-N-methylaniline (PubChem CID 144916526) has the molecular formula C32H33BF4N2 and a molecular weight of 532.43 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[(2Z)-1-[3-(3-cyclopropyl-1-phenylpropyl)-4-fluorophenyl]boranylidene-4-(trifluoromethyl)penta-2,4-dien-2-yl]-N-methylaniline.

Molecular Properties

Compound Name3-(aminomethyl)-N-[(2Z)-1-[3-(3-cyclopropyl-1-phenylpropyl)-4-fluorophenyl]boranylidene-4-(trifluoromethyl)penta-2,4-dien-2-yl]-N-methylaniline
PubChem CID144916526
Molecular FormulaC32H33BF4N2
Molecular Weight532.43 g/mol
Exact Mass532.27
IUPAC Name3-(aminomethyl)-N-[(2Z)-1-[3-(3-cyclopropyl-1-phenylpropyl)-4-fluorophenyl]boranylidene-4-(trifluoromethyl)penta-2,4-dien-2-yl]-N-methylaniline
SMILESC=C(/C=C(/C=B/c1ccc(F)c(C(CCC2CC2)c2ccccc2)c1)N(C)c1cccc(CN)c1)C(F)(F)F
InChIInChI=1S/C32H33BF4N2/c1-22(32(35,36)37)17-28(39(2)27-10-6-7-24(18-27)21-38)20-33-26-14-16-31(34)30(19-26)29(15-13-23-11-12-23)25-8-4-3-5-9-25/h3-10,14,16-20,23,29H,1,11-13,15,21,38H2,2H3/b28-17-
InChIKeyOMLXIMCTYCVCIN-QRQIAZFYSA-N
XLogP6.88
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.43
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[3-(aminomethyl)anilino]-N-[3-(3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-4-(trifluoromethyl)penta-2,4-dienamide
CID 144916206
(2Z)-2-[3-(aminomethyl)anilino]-4-(trifluoromethyl)penta-2,4-dienal;3-(3-cyclopropyl-1-phenylpropyl)-N-methylaniline;ethane
CID 144916735
(2Z)-2-[3-(aminomethyl)-N-methylanilino]-N-[2-fluoro-5-[1-(2-methoxynaphthalen-1-yl)ethyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide;ethylcyclopropane
CID 144916840
(2Z)-2-[3-(aminomethyl)-N-methylanilino]-N-[3-[1-(3-hydroxyphenyl)ethyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide;ethylcyclopropane
CID 144916655
(3Z)-3-[3-(aminomethyl)anilino]-5-(trifluoromethyl)hexa-3,5-dien-2-one;1-[2-cyclopropylethoxy(phenyl)methyl]-3-methylbenzene
CID 144916195
3-(aminomethyl)-N-methyl-N-[(2Z,4Z)-4-(trifluoromethyl)hepta-2,4-dien-2-yl]aniline
CID 144917001
(2Z,4Z)-2-[3-(aminomethyl)-N-methylanilino]-4-(trifluoromethyl)hepta-2,4-dienal
CID 144916220
N-[3-(aminomethyl)phenyl]-4-fluoro-N,3-dimethylbenzamide
CID 63209459
N-[3-(aminomethyl)phenyl]-N-methylcyclopropanecarboxamide
CID 62970436
3-[methyl-[(2Z)-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]benzenecarboximidamide
CID 144916595
(5Z,7Z)-5-[3-(aminomethyl)-N-methylanilino]-7-(trifluoromethyl)deca-5,7-dien-4-one;ethane
CID 144917149
N-[3-(aminomethyl)phenyl]-N-methylacetamide
CID 2760942

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-[(2Z)-1-[3-(3-cyclopropyl-1-phenylpropyl)-4-fluorophenyl]boranylidene-4-(trifluoromethyl)penta-2,4-dien-2-yl]-N-methylaniline?
The IUPAC name of 3-(aminomethyl)-N-[(2Z)-1-[3-(3-cyclopropyl-1-phenylpropyl)-4-fluorophenyl]boranylidene-4-(trifluoromethyl)penta-2,4-dien-2-yl]-N-methylaniline (CID 144916526) is 3-(aminomethyl)-N-[(2Z)-1-[3-(3-cyclopropyl-1-phenylpropyl)-4-fluorophenyl]boranylidene-4-(trifluoromethyl)penta-2,4-dien-2-yl]-N-methylaniline.
What is the SMILES notation for 3-(aminomethyl)-N-[(2Z)-1-[3-(3-cyclopropyl-1-phenylpropyl)-4-fluorophenyl]boranylidene-4-(trifluoromethyl)penta-2,4-dien-2-yl]-N-methylaniline?
The canonical SMILES for 3-(aminomethyl)-N-[(2Z)-1-[3-(3-cyclopropyl-1-phenylpropyl)-4-fluorophenyl]boranylidene-4-(trifluoromethyl)penta-2,4-dien-2-yl]-N-methylaniline is C=C(/C=C(/C=B/c1ccc(F)c(C(CCC2CC2)c2ccccc2)c1)N(C)c1cccc(CN)c1)C(F)(F)F.
What is the InChIKey of 3-(aminomethyl)-N-[(2Z)-1-[3-(3-cyclopropyl-1-phenylpropyl)-4-fluorophenyl]boranylidene-4-(trifluoromethyl)penta-2,4-dien-2-yl]-N-methylaniline?
The InChIKey is OMLXIMCTYCVCIN-QRQIAZFYSA-N. The full InChI is InChI=1S/C32H33BF4N2/c1-22(32(35,36)37)17-28(39(2)27-10-6-7-24(18-27)21-38)20-33-26-14-16-31(34)30(19-26)29(15-13-23-11-12-23)25-8-4-3-5-9-25/h3-10,14,16-20,23,29H,1,11-13,15,21,38H2,2H3/b28-17-.
What are the key properties of 3-(aminomethyl)-N-[(2Z)-1-[3-(3-cyclopropyl-1-phenylpropyl)-4-fluorophenyl]boranylidene-4-(trifluoromethyl)penta-2,4-dien-2-yl]-N-methylaniline?
3-(aminomethyl)-N-[(2Z)-1-[3-(3-cyclopropyl-1-phenylpropyl)-4-fluorophenyl]boranylidene-4-(trifluoromethyl)penta-2,4-dien-2-yl]-N-methylaniline has a molecular weight of 532.43 g/mol, XLogP of 6.88, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-[(2Z)-1-[3-(3-cyclopropyl-1-phenylpropyl)-4-fluorophenyl]boranylidene-4-(trifluoromethyl)penta-2,4-dien-2-yl]-N-methylaniline is sourced from PubChem (CID 144916526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).