4-bromo-N-(3,3-dimethylcyclohexyl)-2,5-difluoroaniline

C14H18BrF2N — CID 107609541

IUPAC4-bromo-N-(3,3-dimethylcyclohexyl)-2,5-difluoroaniline
SMILESCC1(C)CCCC(Nc2cc(F)c(Br)cc2F)C1
InChIInChI=1S/C14H18BrF2N/c1-14(2)5-3-4-9(8-14)18-13-7-11(16)10(15)6-12(13)17/h6-7,9,18H,3-5,8H2,1-2H3
InChIKeySNFNQHNGQJKERK-UHFFFAOYSA-N
MW318.21 g/mol
LogP5.11
Rot. Bonds2

About 4-bromo-N-(3,3-dimethylcyclohexyl)-2,5-difluoroaniline

4-bromo-N-(3,3-dimethylcyclohexyl)-2,5-difluoroaniline (PubChem CID 107609541) has the molecular formula C14H18BrF2N and a molecular weight of 318.21 g/mol. Its IUPAC name is 4-bromo-N-(3,3-dimethylcyclohexyl)-2,5-difluoroaniline.

Molecular Properties

Compound Name4-bromo-N-(3,3-dimethylcyclohexyl)-2,5-difluoroaniline
PubChem CID107609541
Molecular FormulaC14H18BrF2N
Molecular Weight318.21 g/mol
Exact Mass317.06
IUPAC Name4-bromo-N-(3,3-dimethylcyclohexyl)-2,5-difluoroaniline
SMILESCC1(C)CCCC(Nc2cc(F)c(Br)cc2F)C1
InChIInChI=1S/C14H18BrF2N/c1-14(2)5-3-4-9(8-14)18-13-7-11(16)10(15)6-12(13)17/h6-7,9,18H,3-5,8H2,1-2H3
InChIKeySNFNQHNGQJKERK-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 ≤ 500318.21
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-(3,3-dimethylcyclohexyl)-4-fluoro-2-nitroaniline
CID 116737260
2-bromo-N-(3,3-dimethylcyclohexyl)-6-fluoroaniline
CID 107598041
N-(4-bromo-2,5-difluorophenyl)-4-methylcycloheptan-1-amine
CID 107609540
N-(3,3-dimethylcyclohexyl)-4-fluoro-2-iodoaniline
CID 79768980
N-(3,3-dimethylcyclohexyl)-3,5-difluoro-2-nitroaniline
CID 115508041
5-bromo-N-(3,3-dimethylcyclopentyl)-4-fluoro-2-nitroaniline
CID 114547961
4-bromo-5-fluoro-1-N-(3,3,5,5-tetramethylcyclohexyl)benzene-1,2-diamine
CID 103965326
N-(4-bromo-2,5-difluorophenyl)oxan-3-amine
CID 107609816
N-(3,3-dimethylcyclopentyl)-2,3,5-trifluoroaniline
CID 80705583
4-chloro-2-N-(3,3-dimethylcyclohexyl)benzene-1,2-diamine
CID 115469171
4-bromo-2-N-(4,4-dimethylcyclohexyl)-5-fluorobenzene-1,2-diamine
CID 116735998
5-bromo-2-[(3,3-dimethylcyclohexyl)amino]benzenecarbothioamide
CID 114891973

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3,3-dimethylcyclohexyl)-2,5-difluoroaniline?
The IUPAC name of 4-bromo-N-(3,3-dimethylcyclohexyl)-2,5-difluoroaniline (CID 107609541) is 4-bromo-N-(3,3-dimethylcyclohexyl)-2,5-difluoroaniline.
What is the SMILES notation for 4-bromo-N-(3,3-dimethylcyclohexyl)-2,5-difluoroaniline?
The canonical SMILES for 4-bromo-N-(3,3-dimethylcyclohexyl)-2,5-difluoroaniline is CC1(C)CCCC(Nc2cc(F)c(Br)cc2F)C1.
What is the InChIKey of 4-bromo-N-(3,3-dimethylcyclohexyl)-2,5-difluoroaniline?
The InChIKey is SNFNQHNGQJKERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF2N/c1-14(2)5-3-4-9(8-14)18-13-7-11(16)10(15)6-12(13)17/h6-7,9,18H,3-5,8H2,1-2H3.
What are the key properties of 4-bromo-N-(3,3-dimethylcyclohexyl)-2,5-difluoroaniline?
4-bromo-N-(3,3-dimethylcyclohexyl)-2,5-difluoroaniline has a molecular weight of 318.21 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-bromo-N-(3,3-dimethylcyclohexyl)-2,5-difluoroaniline is sourced from PubChem (CID 107609541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).