3-bromo-4-fluoro-N-(4-propan-2-ylcyclohexyl)aniline

C15H21BrFN — CID 113451908

IUPAC3-bromo-4-fluoro-N-(4-propan-2-ylcyclohexyl)aniline
SMILESCC(C)C1CCC(Nc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C15H21BrFN/c1-10(2)11-3-5-12(6-4-11)18-13-7-8-15(17)14(16)9-13/h7-12,18H,3-6H2,1-2H3
InChIKeyVMFXKGQQQILQPA-UHFFFAOYSA-N
MW314.24 g/mol
LogP5.21
Rot. Bonds3

About 3-bromo-4-fluoro-N-(4-propan-2-ylcyclohexyl)aniline

3-bromo-4-fluoro-N-(4-propan-2-ylcyclohexyl)aniline (PubChem CID 113451908) has the molecular formula C15H21BrFN and a molecular weight of 314.24 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-(4-propan-2-ylcyclohexyl)aniline.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-(4-propan-2-ylcyclohexyl)aniline
PubChem CID113451908
Molecular FormulaC15H21BrFN
Molecular Weight314.24 g/mol
Exact Mass313.08
IUPAC Name3-bromo-4-fluoro-N-(4-propan-2-ylcyclohexyl)aniline
SMILESCC(C)C1CCC(Nc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C15H21BrFN/c1-10(2)11-3-5-12(6-4-11)18-13-7-8-15(17)14(16)9-13/h7-12,18H,3-6H2,1-2H3
InChIKeyVMFXKGQQQILQPA-UHFFFAOYSA-N
XLogP5.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.24
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-bromo-3-methyl-N-(4-propan-2-ylcyclohexyl)aniline
CID 63419168
N-(3-bromo-4-fluorophenyl)-4-methylcycloheptan-1-amine
CID 104776025
4-bromo-3-methoxy-N-(4-propan-2-ylcyclohexyl)aniline
CID 82858349
N-(3-bromo-4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 113451938
4-bromo-N-cyclopropyl-3-fluoroaniline
CID 103439274
3-bromo-N-(1-cyclohexylethyl)-4-fluoroaniline
CID 113451928
4-bromo-3-nitro-N-(4-propan-2-ylcyclohexyl)aniline
CID 79767678
4-bromo-2-fluoro-N-(4-propan-2-ylcyclohexyl)aniline
CID 63419248
3-bromo-N-(3-ethoxycyclobutyl)-4-fluoroaniline
CID 115929864
3-bromo-N-[di(cyclobutyl)methyl]-4-fluoroaniline
CID 112743249
N-cyclopropyl-4-fluoro-3-methylaniline
CID 83694970
4-chloro-N-(4-propan-2-ylcyclohexyl)-3-(trifluoromethyl)aniline
CID 63423296

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-(4-propan-2-ylcyclohexyl)aniline?
The IUPAC name of 3-bromo-4-fluoro-N-(4-propan-2-ylcyclohexyl)aniline (CID 113451908) is 3-bromo-4-fluoro-N-(4-propan-2-ylcyclohexyl)aniline.
What is the SMILES notation for 3-bromo-4-fluoro-N-(4-propan-2-ylcyclohexyl)aniline?
The canonical SMILES for 3-bromo-4-fluoro-N-(4-propan-2-ylcyclohexyl)aniline is CC(C)C1CCC(Nc2ccc(F)c(Br)c2)CC1.
What is the InChIKey of 3-bromo-4-fluoro-N-(4-propan-2-ylcyclohexyl)aniline?
The InChIKey is VMFXKGQQQILQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFN/c1-10(2)11-3-5-12(6-4-11)18-13-7-8-15(17)14(16)9-13/h7-12,18H,3-6H2,1-2H3.
What are the key properties of 3-bromo-4-fluoro-N-(4-propan-2-ylcyclohexyl)aniline?
3-bromo-4-fluoro-N-(4-propan-2-ylcyclohexyl)aniline has a molecular weight of 314.24 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-(4-propan-2-ylcyclohexyl)aniline is sourced from PubChem (CID 113451908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).