2-chloro-4-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline

C15H21ClFN — CID 43150440

IUPAC2-chloro-4-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline
SMILESCC1CC(Nc2ccc(F)cc2Cl)CC(C)(C)C1
InChIInChI=1S/C15H21ClFN/c1-10-6-12(9-15(2,3)8-10)18-14-5-4-11(17)7-13(14)16/h4-5,7,10,12,18H,6,8-9H2,1-3H3
InChIKeyZKKHPYJJICSLGB-UHFFFAOYSA-N
MW269.79 g/mol
LogP5.11
Rot. Bonds2

About 2-chloro-4-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline

2-chloro-4-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline (PubChem CID 43150440) has the molecular formula C15H21ClFN and a molecular weight of 269.79 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline
PubChem CID43150440
Molecular FormulaC15H21ClFN
Molecular Weight269.79 g/mol
Exact Mass269.13
IUPAC Name2-chloro-4-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline
SMILESCC1CC(Nc2ccc(F)cc2Cl)CC(C)(C)C1
InChIInChI=1S/C15H21ClFN/c1-10-6-12(9-15(2,3)8-10)18-14-5-4-11(17)7-13(14)16/h4-5,7,10,12,18H,6,8-9H2,1-3H3
InChIKeyZKKHPYJJICSLGB-UHFFFAOYSA-N
XLogP5.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.79
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-Chloro-N-(2-fluorobenzyl)aniline
CID 834588
2-chloro-4-fluoro-N-(propan-2-yl)aniline
CID 33788911
N-[(2-chlorophenyl)methyl]-4-fluoroaniline
CID 18778388
N-benzyl-2-chloro-5-(trifluoromethyl)aniline
CID 28517323
Benzenemethanamine, N-(2-chlorophenyl)-
CID 10242481
2-chloro-N-(1-phenylethyl)aniline
CID 14976481
4-Chloro-N-(4-fluorophenyl)benzenemethanamine
CID 12937050
N-[(4-chlorophenyl)methyl]-3-fluoroaniline
CID 21321397
3-chloro-N-cinnamyl-4-fluoroaniline
CID 8108496
2-chloro-4-fluoro-N-(3-methylphenyl)aniline
CID 46180497
2-Chloro-N-cinnamylaniline
CID 11390882
4-Chloro-N-(cyclohexylmethyl)aniline
CID 14472297

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline?
The IUPAC name of 2-chloro-4-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline (CID 43150440) is 2-chloro-4-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline.
What is the SMILES notation for 2-chloro-4-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline?
The canonical SMILES for 2-chloro-4-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline is CC1CC(Nc2ccc(F)cc2Cl)CC(C)(C)C1.
What is the InChIKey of 2-chloro-4-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline?
The InChIKey is ZKKHPYJJICSLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFN/c1-10-6-12(9-15(2,3)8-10)18-14-5-4-11(17)7-13(14)16/h4-5,7,10,12,18H,6,8-9H2,1-3H3.
What are the key properties of 2-chloro-4-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline?
2-chloro-4-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline has a molecular weight of 269.79 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline is sourced from PubChem (CID 43150440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).