4-chloro-2-fluoro-N-(2-pyrrolidin-2-ylcyclohexyl)aniline

C16H22ClFN2 — CID 79549651

IUPAC4-chloro-2-fluoro-N-(2-pyrrolidin-2-ylcyclohexyl)aniline
SMILESFc1cc(Cl)ccc1NC1CCCCC1C1CCCN1
InChIInChI=1S/C16H22ClFN2/c17-11-7-8-16(13(18)10-11)20-15-5-2-1-4-12(15)14-6-3-9-19-14/h7-8,10,12,14-15,19-20H,1-6,9H2
InChIKeyYXUAZINEZZJRBZ-UHFFFAOYSA-N
MW296.82 g/mol
LogP4.20
Rot. Bonds3

About 4-chloro-2-fluoro-N-(2-pyrrolidin-2-ylcyclohexyl)aniline

4-chloro-2-fluoro-N-(2-pyrrolidin-2-ylcyclohexyl)aniline (PubChem CID 79549651) has the molecular formula C16H22ClFN2 and a molecular weight of 296.82 g/mol. Its IUPAC name is 4-chloro-2-fluoro-N-(2-pyrrolidin-2-ylcyclohexyl)aniline.

Molecular Properties

Compound Name4-chloro-2-fluoro-N-(2-pyrrolidin-2-ylcyclohexyl)aniline
PubChem CID79549651
Molecular FormulaC16H22ClFN2
Molecular Weight296.82 g/mol
Exact Mass296.15
IUPAC Name4-chloro-2-fluoro-N-(2-pyrrolidin-2-ylcyclohexyl)aniline
SMILESFc1cc(Cl)ccc1NC1CCCCC1C1CCCN1
InChIInChI=1S/C16H22ClFN2/c17-11-7-8-16(13(18)10-11)20-15-5-2-1-4-12(15)14-6-3-9-19-14/h7-8,10,12,14-15,19-20H,1-6,9H2
InChIKeyYXUAZINEZZJRBZ-UHFFFAOYSA-N
XLogP4.20
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-N-(2-pyrrolidin-2-ylcyclohexyl)aniline?
The IUPAC name of 4-chloro-2-fluoro-N-(2-pyrrolidin-2-ylcyclohexyl)aniline (CID 79549651) is 4-chloro-2-fluoro-N-(2-pyrrolidin-2-ylcyclohexyl)aniline.
What is the SMILES notation for 4-chloro-2-fluoro-N-(2-pyrrolidin-2-ylcyclohexyl)aniline?
The canonical SMILES for 4-chloro-2-fluoro-N-(2-pyrrolidin-2-ylcyclohexyl)aniline is Fc1cc(Cl)ccc1NC1CCCCC1C1CCCN1.
What is the InChIKey of 4-chloro-2-fluoro-N-(2-pyrrolidin-2-ylcyclohexyl)aniline?
The InChIKey is YXUAZINEZZJRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2/c17-11-7-8-16(13(18)10-11)20-15-5-2-1-4-12(15)14-6-3-9-19-14/h7-8,10,12,14-15,19-20H,1-6,9H2.
What are the key properties of 4-chloro-2-fluoro-N-(2-pyrrolidin-2-ylcyclohexyl)aniline?
4-chloro-2-fluoro-N-(2-pyrrolidin-2-ylcyclohexyl)aniline has a molecular weight of 296.82 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-N-(2-pyrrolidin-2-ylcyclohexyl)aniline is sourced from PubChem (CID 79549651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).