5-(1,1-difluoroethyl)-2-[dimethylamino(methyl)amino]-N-[(3E,5Z,7E)-5,7-dimethyl-8-(2-methylcyclopropyl)nona-3,5,7-trien-4-yl]aniline

C26H39F2N3 — CID 139541284

IUPAC5-(1,1-difluoroethyl)-2-[dimethylamino(methyl)amino]-N-[(3E,5Z,7E)-5,7-dimethyl-8-(2-methylcyclopropyl)nona-3,5,7-trien-4-yl]aniline
SMILESCC/C=C(Nc1cc(C(C)(F)F)ccc1N(C)N(C)C)\C(C)=C/C(C)=C(\C)C1CC1C
InChIInChI=1S/C26H39F2N3/c1-10-11-23(19(4)14-17(2)20(5)22-15-18(22)3)29-24-16-21(26(6,27)28)12-13-25(24)31(9)30(7)8/h11-14,16,18,22,29H,10,15H2,1-9H3/b19-14-,20-17+,23-11+
InChIKeyAOCVCOHJVMKKPK-UTNLYCSJSA-N
MW431.62 g/mol
LogP7.36
Rot. Bonds9

About 5-(1,1-difluoroethyl)-2-[dimethylamino(methyl)amino]-N-[(3E,5Z,7E)-5,7-dimethyl-8-(2-methylcyclopropyl)nona-3,5,7-trien-4-yl]aniline

5-(1,1-difluoroethyl)-2-[dimethylamino(methyl)amino]-N-[(3E,5Z,7E)-5,7-dimethyl-8-(2-methylcyclopropyl)nona-3,5,7-trien-4-yl]aniline (PubChem CID 139541284) has the molecular formula C26H39F2N3 and a molecular weight of 431.62 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-2-[dimethylamino(methyl)amino]-N-[(3E,5Z,7E)-5,7-dimethyl-8-(2-methylcyclopropyl)nona-3,5,7-trien-4-yl]aniline.

Molecular Properties

Compound Name5-(1,1-difluoroethyl)-2-[dimethylamino(methyl)amino]-N-[(3E,5Z,7E)-5,7-dimethyl-8-(2-methylcyclopropyl)nona-3,5,7-trien-4-yl]aniline
PubChem CID139541284
Molecular FormulaC26H39F2N3
Molecular Weight431.62 g/mol
Exact Mass431.31
IUPAC Name5-(1,1-difluoroethyl)-2-[dimethylamino(methyl)amino]-N-[(3E,5Z,7E)-5,7-dimethyl-8-(2-methylcyclopropyl)nona-3,5,7-trien-4-yl]aniline
SMILESCC/C=C(Nc1cc(C(C)(F)F)ccc1N(C)N(C)C)\C(C)=C/C(C)=C(\C)C1CC1C
InChIInChI=1S/C26H39F2N3/c1-10-11-23(19(4)14-17(2)20(5)22-15-18(22)3)29-24-16-21(26(6,27)28)12-13-25(24)31(9)30(7)8/h11-14,16,18,22,29H,10,15H2,1-9H3/b19-14-,20-17+,23-11+
InChIKeyAOCVCOHJVMKKPK-UTNLYCSJSA-N
XLogP7.36
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.62
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

cis-(1S,2R)-N-(5-tert-butyl-2-methoxyphenyl)-2-methylcyclopropane-1-carboxamide
CID 7028753
2-chloro-N-[5-(1,1-difluoroethyl)-2-fluorophenyl]acetamide
CID 166428369
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-hydroxycyclopentane-1-carboxamide
CID 110015166
2,4-bis(1,1-difluoroethyl)-1-[(3E)-4-methylhexa-1,3-dien-2-yl]benzene
CID 143073321
2-methyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 42896639
1-cyclopropyl-3-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)urea
CID 110890918
1-tert-butyl-3-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]urea
CID 78786564
trans-(1R,2R)-2-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 26873317
N-[2-(diethylamino)-5-(trifluoromethyl)phenyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 18155853
2-amino-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]pentanamide
CID 119832122
2-(4-acetylphenoxy)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]acetamide
CID 17414348
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 55522102

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroethyl)-2-[dimethylamino(methyl)amino]-N-[(3E,5Z,7E)-5,7-dimethyl-8-(2-methylcyclopropyl)nona-3,5,7-trien-4-yl]aniline?
The IUPAC name of 5-(1,1-difluoroethyl)-2-[dimethylamino(methyl)amino]-N-[(3E,5Z,7E)-5,7-dimethyl-8-(2-methylcyclopropyl)nona-3,5,7-trien-4-yl]aniline (CID 139541284) is 5-(1,1-difluoroethyl)-2-[dimethylamino(methyl)amino]-N-[(3E,5Z,7E)-5,7-dimethyl-8-(2-methylcyclopropyl)nona-3,5,7-trien-4-yl]aniline.
What is the SMILES notation for 5-(1,1-difluoroethyl)-2-[dimethylamino(methyl)amino]-N-[(3E,5Z,7E)-5,7-dimethyl-8-(2-methylcyclopropyl)nona-3,5,7-trien-4-yl]aniline?
The canonical SMILES for 5-(1,1-difluoroethyl)-2-[dimethylamino(methyl)amino]-N-[(3E,5Z,7E)-5,7-dimethyl-8-(2-methylcyclopropyl)nona-3,5,7-trien-4-yl]aniline is CC/C=C(Nc1cc(C(C)(F)F)ccc1N(C)N(C)C)\C(C)=C/C(C)=C(\C)C1CC1C.
What is the InChIKey of 5-(1,1-difluoroethyl)-2-[dimethylamino(methyl)amino]-N-[(3E,5Z,7E)-5,7-dimethyl-8-(2-methylcyclopropyl)nona-3,5,7-trien-4-yl]aniline?
The InChIKey is AOCVCOHJVMKKPK-UTNLYCSJSA-N. The full InChI is InChI=1S/C26H39F2N3/c1-10-11-23(19(4)14-17(2)20(5)22-15-18(22)3)29-24-16-21(26(6,27)28)12-13-25(24)31(9)30(7)8/h11-14,16,18,22,29H,10,15H2,1-9H3/b19-14-,20-17+,23-11+.
What are the key properties of 5-(1,1-difluoroethyl)-2-[dimethylamino(methyl)amino]-N-[(3E,5Z,7E)-5,7-dimethyl-8-(2-methylcyclopropyl)nona-3,5,7-trien-4-yl]aniline?
5-(1,1-difluoroethyl)-2-[dimethylamino(methyl)amino]-N-[(3E,5Z,7E)-5,7-dimethyl-8-(2-methylcyclopropyl)nona-3,5,7-trien-4-yl]aniline has a molecular weight of 431.62 g/mol, XLogP of 7.36, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoroethyl)-2-[dimethylamino(methyl)amino]-N-[(3E,5Z,7E)-5,7-dimethyl-8-(2-methylcyclopropyl)nona-3,5,7-trien-4-yl]aniline is sourced from PubChem (CID 139541284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).