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

C15H21ClFN — CID 81321416

IUPAC5-chloro-2-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline
SMILESCC1CC(C)(C)CCC1Nc1cc(Cl)ccc1F
InChIInChI=1S/C15H21ClFN/c1-10-9-15(2,3)7-6-13(10)18-14-8-11(16)4-5-12(14)17/h4-5,8,10,13,18H,6-7,9H2,1-3H3
InChIKeyVVALHJJDERUPSB-UHFFFAOYSA-N
MW269.79 g/mol
LogP5.11
Rot. Bonds2

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

5-chloro-2-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline (PubChem CID 81321416) has the molecular formula C15H21ClFN and a molecular weight of 269.79 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline
PubChem CID81321416
Molecular FormulaC15H21ClFN
Molecular Weight269.79 g/mol
Exact Mass269.13
IUPAC Name5-chloro-2-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline
SMILESCC1CC(C)(C)CCC1Nc1cc(Cl)ccc1F
InChIInChI=1S/C15H21ClFN/c1-10-9-15(2,3)7-6-13(10)18-14-8-11(16)4-5-12(14)17/h4-5,8,10,13,18H,6-7,9H2,1-3H3
InChIKeyVVALHJJDERUPSB-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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline?
The IUPAC name of 5-chloro-2-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline (CID 81321416) is 5-chloro-2-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline.
What is the SMILES notation for 5-chloro-2-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline?
The canonical SMILES for 5-chloro-2-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline is CC1CC(C)(C)CCC1Nc1cc(Cl)ccc1F.
What is the InChIKey of 5-chloro-2-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline?
The InChIKey is VVALHJJDERUPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFN/c1-10-9-15(2,3)7-6-13(10)18-14-8-11(16)4-5-12(14)17/h4-5,8,10,13,18H,6-7,9H2,1-3H3.
What are the key properties of 5-chloro-2-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline?
5-chloro-2-fluoro-N-(2,4,4-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 5-chloro-2-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline is sourced from PubChem (CID 81321416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).