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

C17H25ClFN — CID 63422035

IUPAC3-chloro-4-fluoro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline
SMILESCCC(C)(C)C1CCC(Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C17H25ClFN/c1-4-17(2,3)12-5-7-13(8-6-12)20-14-9-10-16(19)15(18)11-14/h9-13,20H,4-8H2,1-3H3
InChIKeyWQVVBORLWQBOEQ-UHFFFAOYSA-N
MW297.85 g/mol
LogP5.89
Rot. Bonds4

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

3-chloro-4-fluoro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline (PubChem CID 63422035) has the molecular formula C17H25ClFN and a molecular weight of 297.85 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline
PubChem CID63422035
Molecular FormulaC17H25ClFN
Molecular Weight297.85 g/mol
Exact Mass297.17
IUPAC Name3-chloro-4-fluoro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline
SMILESCCC(C)(C)C1CCC(Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C17H25ClFN/c1-4-17(2,3)12-5-7-13(8-6-12)20-14-9-10-16(19)15(18)11-14/h9-13,20H,4-8H2,1-3H3
InChIKeyWQVVBORLWQBOEQ-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 ≤ 500297.85
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-chloro-4-methyl-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline
CID 63418757
2-fluoro-5-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]benzonitrile
CID 63476589
4-chloro-3-methoxy-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline
CID 107621247
3-chloro-N-cyclopentyl-4-fluoroaniline
CID 28938400
N-[(5-chloro-2-fluorophenyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine
CID 114841579
N-[4-(2-methylbutan-2-yl)cyclohexyl]-3-propan-2-ylaniline
CID 63421494
3-chloro-2-fluoro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline
CID 63422219
N-(3-chloro-4-fluorophenyl)-1,1-dioxothian-4-amine
CID 43511704
2,5-difluoro-4-methyl-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline
CID 103584995
4-bromo-2-chloro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline
CID 63423181
N-(3-chloro-4-fluorophenyl)spiro[4.5]decan-8-amine
CID 114817207
4-tert-butyl-N-[(3-chloro-4-fluorophenyl)methyl]cyclohexan-1-amine
CID 63476637

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline?
The IUPAC name of 3-chloro-4-fluoro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline (CID 63422035) is 3-chloro-4-fluoro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline.
What is the SMILES notation for 3-chloro-4-fluoro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline?
The canonical SMILES for 3-chloro-4-fluoro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline is CCC(C)(C)C1CCC(Nc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 3-chloro-4-fluoro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline?
The InChIKey is WQVVBORLWQBOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClFN/c1-4-17(2,3)12-5-7-13(8-6-12)20-14-9-10-16(19)15(18)11-14/h9-13,20H,4-8H2,1-3H3.
What are the key properties of 3-chloro-4-fluoro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline?
3-chloro-4-fluoro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline has a molecular weight of 297.85 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-4-fluoro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline is sourced from PubChem (CID 63422035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).