4-(trifluoromethyl)-1-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine

C14H21F3N2 — CID 83142987

IUPAC4-(trifluoromethyl)-1-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine
SMILESCC(CNc1ccc(C(F)(F)F)cc1N)C(C)(C)C
InChIInChI=1S/C14H21F3N2/c1-9(13(2,3)4)8-19-12-6-5-10(7-11(12)18)14(15,16)17/h5-7,9,19H,8,18H2,1-4H3
InChIKeyAYCJEWXOCBGHLQ-UHFFFAOYSA-N
MW274.33 g/mol
LogP4.38
Rot. Bonds3

About 4-(trifluoromethyl)-1-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine

4-(trifluoromethyl)-1-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine (PubChem CID 83142987) has the molecular formula C14H21F3N2 and a molecular weight of 274.33 g/mol. Its IUPAC name is 4-(trifluoromethyl)-1-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-(trifluoromethyl)-1-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine
PubChem CID83142987
Molecular FormulaC14H21F3N2
Molecular Weight274.33 g/mol
Exact Mass274.17
IUPAC Name4-(trifluoromethyl)-1-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine
SMILESCC(CNc1ccc(C(F)(F)F)cc1N)C(C)(C)C
InChIInChI=1S/C14H21F3N2/c1-9(13(2,3)4)8-19-12-6-5-10(7-11(12)18)14(15,16)17/h5-7,9,19H,8,18H2,1-4H3
InChIKeyAYCJEWXOCBGHLQ-UHFFFAOYSA-N
XLogP4.38
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-(trifluoromethyl)-N-(2,3,3-trimethylbutyl)aniline
CID 83144259
3-[2-amino-4-(trifluoromethyl)anilino]-2-methylpropane-1,2-diol
CID 66169467
4,5-dichloro-2-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine
CID 83142233
3-[2-amino-4-(trifluoromethyl)anilino]-2,3-dimethylbutan-2-ol
CID 106183414
3-[2-amino-4-(trifluoromethyl)anilino]propanamide
CID 43553390
N-[2-amino-4-(trifluoromethyl)phenyl]acetamide
CID 2779452
ethyl 2-[2-amino-4-(trifluoromethyl)anilino]propanoate
CID 61498205
1-N-(1-pyrrolidin-1-ylpropan-2-yl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 61475029
5-[2-amino-4-(trifluoromethyl)anilino]pentanamide
CID 106234030
1-N-(1-pyridin-4-ylethyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 43524031
2-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline
CID 96763613
1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine
CID 106369923

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-1-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine?
The IUPAC name of 4-(trifluoromethyl)-1-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine (CID 83142987) is 4-(trifluoromethyl)-1-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine.
What is the SMILES notation for 4-(trifluoromethyl)-1-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine?
The canonical SMILES for 4-(trifluoromethyl)-1-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine is CC(CNc1ccc(C(F)(F)F)cc1N)C(C)(C)C.
What is the InChIKey of 4-(trifluoromethyl)-1-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine?
The InChIKey is AYCJEWXOCBGHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2/c1-9(13(2,3)4)8-19-12-6-5-10(7-11(12)18)14(15,16)17/h5-7,9,19H,8,18H2,1-4H3.
What are the key properties of 4-(trifluoromethyl)-1-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine?
4-(trifluoromethyl)-1-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine has a molecular weight of 274.33 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-1-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine is sourced from PubChem (CID 83142987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).