3-chloro-2-fluoro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline

C17H25ClFN — CID 63422219

IUPAC3-chloro-2-fluoro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline
SMILESCCC(C)(C)C1CCC(Nc2cccc(Cl)c2F)CC1
InChIInChI=1S/C17H25ClFN/c1-4-17(2,3)12-8-10-13(11-9-12)20-15-7-5-6-14(18)16(15)19/h5-7,12-13,20H,4,8-11H2,1-3H3
InChIKeyULEOUMMQAWKYMY-UHFFFAOYSA-N
MW297.84 g/mol
LogP5.89
Rot. Bonds4

About 3-chloro-2-fluoro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline

3-chloro-2-fluoro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline (PubChem CID 63422219) has the molecular formula C17H25ClFN and a molecular weight of 297.84 g/mol. Its IUPAC name is 3-chloro-2-fluoro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline.

Molecular Properties

Compound Name3-chloro-2-fluoro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline
PubChem CID63422219
Molecular FormulaC17H25ClFN
Molecular Weight297.84 g/mol
Exact Mass297.17
IUPAC Name3-chloro-2-fluoro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline
SMILESCCC(C)(C)C1CCC(Nc2cccc(Cl)c2F)CC1
InChIInChI=1S/C17H25ClFN/c1-4-17(2,3)12-8-10-13(11-9-12)20-15-7-5-6-14(18)16(15)19/h5-7,12-13,20H,4,8-11H2,1-3H3
InChIKeyULEOUMMQAWKYMY-UHFFFAOYSA-N
XLogP5.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.84
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline?
The IUPAC name of 3-chloro-2-fluoro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline (CID 63422219) is 3-chloro-2-fluoro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline.
What is the SMILES notation for 3-chloro-2-fluoro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline?
The canonical SMILES for 3-chloro-2-fluoro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline is CCC(C)(C)C1CCC(Nc2cccc(Cl)c2F)CC1.
What is the InChIKey of 3-chloro-2-fluoro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline?
The InChIKey is ULEOUMMQAWKYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClFN/c1-4-17(2,3)12-8-10-13(11-9-12)20-15-7-5-6-14(18)16(15)19/h5-7,12-13,20H,4,8-11H2,1-3H3.
What are the key properties of 3-chloro-2-fluoro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline?
3-chloro-2-fluoro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline has a molecular weight of 297.84 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline is sourced from PubChem (CID 63422219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).