2-chloro-5-nitro-N-(6,6,6-trifluorohexan-2-yl)aniline

C12H14ClF3N2O2 — CID 116534376

IUPAC2-chloro-5-nitro-N-(6,6,6-trifluorohexan-2-yl)aniline
SMILESCC(CCCC(F)(F)F)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H14ClF3N2O2/c1-8(3-2-6-12(14,15)16)17-11-7-9(18(19)20)4-5-10(11)13/h4-5,7-8,17H,2-3,6H2,1H3
InChIKeyXBCVWLXHYLYOAY-UHFFFAOYSA-N
MW310.70 g/mol
LogP4.78
Rot. Bonds6

About 2-chloro-5-nitro-N-(6,6,6-trifluorohexan-2-yl)aniline

2-chloro-5-nitro-N-(6,6,6-trifluorohexan-2-yl)aniline (PubChem CID 116534376) has the molecular formula C12H14ClF3N2O2 and a molecular weight of 310.70 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-(6,6,6-trifluorohexan-2-yl)aniline.

Molecular Properties

Compound Name2-chloro-5-nitro-N-(6,6,6-trifluorohexan-2-yl)aniline
PubChem CID116534376
Molecular FormulaC12H14ClF3N2O2
Molecular Weight310.70 g/mol
Exact Mass310.07
IUPAC Name2-chloro-5-nitro-N-(6,6,6-trifluorohexan-2-yl)aniline
SMILESCC(CCCC(F)(F)F)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H14ClF3N2O2/c1-8(3-2-6-12(14,15)16)17-11-7-9(18(19)20)4-5-10(11)13/h4-5,7-8,17H,2-3,6H2,1H3
InChIKeyXBCVWLXHYLYOAY-UHFFFAOYSA-N
XLogP4.78
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.70
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-5-nitro-N-(6,6,6-trifluorohexan-2-yl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-5-nitro-N-octan-2-ylaniline
CID 43718899
4-N-(2-chloro-4-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine
CID 43078532
5-chloro-2,4-dimethoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534009
1-(2-chloro-5-nitrophenyl)-4,4,4-trifluorobutan-1-one
CID 153206867
N,N'-bis(2-chloro-5-nitrophenyl)-2,2,3,3-tetrafluorobutanediamide
CID 3519654
2-chloro-5-nitro-N-(2,3,3-trimethylbutyl)aniline
CID 114270475
1-chloro-4-nitro-2-(4,4,4-trifluorobutoxy)benzene
CID 115519762
1-(2-chloro-5-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 116655175
N-hexan-2-yl-2-methyl-4-nitroaniline
CID 43785860
N-hexan-2-yl-2-methoxy-5-nitroaniline
CID 43785353
2-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine
CID 63731096
2-chloro-N-ethyl-5-nitroaniline
CID 43718971

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-N-(6,6,6-trifluorohexan-2-yl)aniline?
The IUPAC name of 2-chloro-5-nitro-N-(6,6,6-trifluorohexan-2-yl)aniline (CID 116534376) is 2-chloro-5-nitro-N-(6,6,6-trifluorohexan-2-yl)aniline.
What is the SMILES notation for 2-chloro-5-nitro-N-(6,6,6-trifluorohexan-2-yl)aniline?
The canonical SMILES for 2-chloro-5-nitro-N-(6,6,6-trifluorohexan-2-yl)aniline is CC(CCCC(F)(F)F)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-5-nitro-N-(6,6,6-trifluorohexan-2-yl)aniline?
The InChIKey is XBCVWLXHYLYOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2O2/c1-8(3-2-6-12(14,15)16)17-11-7-9(18(19)20)4-5-10(11)13/h4-5,7-8,17H,2-3,6H2,1H3.
What are the key properties of 2-chloro-5-nitro-N-(6,6,6-trifluorohexan-2-yl)aniline?
2-chloro-5-nitro-N-(6,6,6-trifluorohexan-2-yl)aniline has a molecular weight of 310.70 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-(6,6,6-trifluorohexan-2-yl)aniline is sourced from PubChem (CID 116534376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).