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

C15H21ClFN — CID 43721505

IUPAC4-chloro-3-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline
SMILESCC1CC(Nc2ccc(Cl)c(F)c2)CC(C)(C)C1
InChIInChI=1S/C15H21ClFN/c1-10-6-12(9-15(2,3)8-10)18-11-4-5-13(16)14(17)7-11/h4-5,7,10,12,18H,6,8-9H2,1-3H3
InChIKeyXZKGWBMACZDIKD-UHFFFAOYSA-N
MW269.79 g/mol
LogP5.11
Rot. Bonds2

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

4-chloro-3-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline (PubChem CID 43721505) has the molecular formula C15H21ClFN and a molecular weight of 269.79 g/mol. Its IUPAC name is 4-chloro-3-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline.

Molecular Properties

Compound Name4-chloro-3-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline
PubChem CID43721505
Molecular FormulaC15H21ClFN
Molecular Weight269.79 g/mol
Exact Mass269.13
IUPAC Name4-chloro-3-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline
SMILESCC1CC(Nc2ccc(Cl)c(F)c2)CC(C)(C)C1
InChIInChI=1S/C15H21ClFN/c1-10-6-12(9-15(2,3)8-10)18-11-4-5-13(16)14(17)7-11/h4-5,7,10,12,18H,6,8-9H2,1-3H3
InChIKeyXZKGWBMACZDIKD-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 4-chloro-3-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline?
The IUPAC name of 4-chloro-3-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline (CID 43721505) is 4-chloro-3-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline.
What is the SMILES notation for 4-chloro-3-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline?
The canonical SMILES for 4-chloro-3-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline is CC1CC(Nc2ccc(Cl)c(F)c2)CC(C)(C)C1.
What is the InChIKey of 4-chloro-3-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline?
The InChIKey is XZKGWBMACZDIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFN/c1-10-6-12(9-15(2,3)8-10)18-11-4-5-13(16)14(17)7-11/h4-5,7,10,12,18H,6,8-9H2,1-3H3.
What are the key properties of 4-chloro-3-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline?
4-chloro-3-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 4-chloro-3-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline is sourced from PubChem (CID 43721505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).