3-N-[1-[5-[1-(2,2-dimethylcyclopropyl)ethenylamino]-2,3-dimethylphenyl]ethenyl]-2,4-difluorobenzene-1,3-diamine

C23H27F2N3 — CID 134442021

IUPAC3-N-[1-[5-[1-(2,2-dimethylcyclopropyl)ethenylamino]-2,3-dimethylphenyl]ethenyl]-2,4-difluorobenzene-1,3-diamine
SMILESC=C(Nc1c(F)ccc(N)c1F)c1cc(NC(=C)C2CC2(C)C)cc(C)c1C
InChIInChI=1S/C23H27F2N3/c1-12-9-16(27-15(4)18-11-23(18,5)6)10-17(13(12)2)14(3)28-22-19(24)7-8-20(26)21(22)25/h7-10,18,27-28H,3-4,11,26H2,1-2,5-6H3
InChIKeyXNEAYZFHEGRLKD-UHFFFAOYSA-N
MW383.49 g/mol
LogP6.22
Rot. Bonds6

About 3-N-[1-[5-[1-(2,2-dimethylcyclopropyl)ethenylamino]-2,3-dimethylphenyl]ethenyl]-2,4-difluorobenzene-1,3-diamine

3-N-[1-[5-[1-(2,2-dimethylcyclopropyl)ethenylamino]-2,3-dimethylphenyl]ethenyl]-2,4-difluorobenzene-1,3-diamine (PubChem CID 134442021) has the molecular formula C23H27F2N3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 3-N-[1-[5-[1-(2,2-dimethylcyclopropyl)ethenylamino]-2,3-dimethylphenyl]ethenyl]-2,4-difluorobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[1-[5-[1-(2,2-dimethylcyclopropyl)ethenylamino]-2,3-dimethylphenyl]ethenyl]-2,4-difluorobenzene-1,3-diamine
PubChem CID134442021
Molecular FormulaC23H27F2N3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name3-N-[1-[5-[1-(2,2-dimethylcyclopropyl)ethenylamino]-2,3-dimethylphenyl]ethenyl]-2,4-difluorobenzene-1,3-diamine
SMILESC=C(Nc1c(F)ccc(N)c1F)c1cc(NC(=C)C2CC2(C)C)cc(C)c1C
InChIInChI=1S/C23H27F2N3/c1-12-9-16(27-15(4)18-11-23(18,5)6)10-17(13(12)2)14(3)28-22-19(24)7-8-20(26)21(22)25/h7-10,18,27-28H,3-4,11,26H2,1-2,5-6H3
InChIKeyXNEAYZFHEGRLKD-UHFFFAOYSA-N
XLogP6.22
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2,2-dimethylcyclopropyl)ethenyl]-4-fluoro-3-prop-1-en-2-ylaniline
CID 134441858
N-[1-(2,2-dimethylcyclopropyl)ethenyl]-4-methyl-3-prop-1-en-2-ylaniline
CID 138653491
N-(3-amino-2,6-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-3-methylbenzamide
CID 134418498
N-[1-[3-(3-amino-4-fluorophenyl)-2-chloro-2-methylcyclopropyl]ethenyl]-4-chloro-3-methyl-5-[1-(2,2,2-trifluoroethylamino)ethenyl]aniline
CID 134441472
N-(3-carbamothioyl-4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 107001572
N-[3-(3-amino-2,4-difluorophenyl)-4-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 134441971
2-amino-N-(2,6-difluoro-3-methylphenyl)-5-methylbenzamide
CID 82816475
4-(2,6-difluoro-3-methylanilino)-2-methylbenzenecarbothioamide
CID 82818839
N-[1-[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropyl]ethenyl]-3-[1-(2,4-difluoroanilino)ethenyl]-4-fluoro-5-methylaniline
CID 134441797
5-[(2,2-dimethylcyclopentanecarbonyl)amino]-2,3-dimethylbenzoic acid
CID 107175434
tert-butyl N-[3-[[2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-3-methylbenzoyl]amino]-2,4-difluorophenyl]carbamate
CID 166988742
N-(3-acetamido-2,4-difluorophenyl)-2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-3-fluorobenzamide
CID 134418951

Frequently Asked Questions

What is the IUPAC name of 3-N-[1-[5-[1-(2,2-dimethylcyclopropyl)ethenylamino]-2,3-dimethylphenyl]ethenyl]-2,4-difluorobenzene-1,3-diamine?
The IUPAC name of 3-N-[1-[5-[1-(2,2-dimethylcyclopropyl)ethenylamino]-2,3-dimethylphenyl]ethenyl]-2,4-difluorobenzene-1,3-diamine (CID 134442021) is 3-N-[1-[5-[1-(2,2-dimethylcyclopropyl)ethenylamino]-2,3-dimethylphenyl]ethenyl]-2,4-difluorobenzene-1,3-diamine.
What is the SMILES notation for 3-N-[1-[5-[1-(2,2-dimethylcyclopropyl)ethenylamino]-2,3-dimethylphenyl]ethenyl]-2,4-difluorobenzene-1,3-diamine?
The canonical SMILES for 3-N-[1-[5-[1-(2,2-dimethylcyclopropyl)ethenylamino]-2,3-dimethylphenyl]ethenyl]-2,4-difluorobenzene-1,3-diamine is C=C(Nc1c(F)ccc(N)c1F)c1cc(NC(=C)C2CC2(C)C)cc(C)c1C.
What is the InChIKey of 3-N-[1-[5-[1-(2,2-dimethylcyclopropyl)ethenylamino]-2,3-dimethylphenyl]ethenyl]-2,4-difluorobenzene-1,3-diamine?
The InChIKey is XNEAYZFHEGRLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3/c1-12-9-16(27-15(4)18-11-23(18,5)6)10-17(13(12)2)14(3)28-22-19(24)7-8-20(26)21(22)25/h7-10,18,27-28H,3-4,11,26H2,1-2,5-6H3.
What are the key properties of 3-N-[1-[5-[1-(2,2-dimethylcyclopropyl)ethenylamino]-2,3-dimethylphenyl]ethenyl]-2,4-difluorobenzene-1,3-diamine?
3-N-[1-[5-[1-(2,2-dimethylcyclopropyl)ethenylamino]-2,3-dimethylphenyl]ethenyl]-2,4-difluorobenzene-1,3-diamine has a molecular weight of 383.49 g/mol, XLogP of 6.22, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[1-[5-[1-(2,2-dimethylcyclopropyl)ethenylamino]-2,3-dimethylphenyl]ethenyl]-2,4-difluorobenzene-1,3-diamine is sourced from PubChem (CID 134442021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).