3,5-dichloro-4-fluoro-N-(4-methylcyclohexyl)aniline

C13H16Cl2FN — CID 107572849

IUPAC3,5-dichloro-4-fluoro-N-(4-methylcyclohexyl)aniline
SMILESCC1CCC(Nc2cc(Cl)c(F)c(Cl)c2)CC1
InChIInChI=1S/C13H16Cl2FN/c1-8-2-4-9(5-3-8)17-10-6-11(14)13(16)12(15)7-10/h6-9,17H,2-5H2,1H3
InChIKeyIXHPMONINUYBFO-UHFFFAOYSA-N
MW276.18 g/mol
LogP5.12
Rot. Bonds2

About 3,5-dichloro-4-fluoro-N-(4-methylcyclohexyl)aniline

3,5-dichloro-4-fluoro-N-(4-methylcyclohexyl)aniline (PubChem CID 107572849) has the molecular formula C13H16Cl2FN and a molecular weight of 276.18 g/mol. Its IUPAC name is 3,5-dichloro-4-fluoro-N-(4-methylcyclohexyl)aniline.

Molecular Properties

Compound Name3,5-dichloro-4-fluoro-N-(4-methylcyclohexyl)aniline
PubChem CID107572849
Molecular FormulaC13H16Cl2FN
Molecular Weight276.18 g/mol
Exact Mass275.06
IUPAC Name3,5-dichloro-4-fluoro-N-(4-methylcyclohexyl)aniline
SMILESCC1CCC(Nc2cc(Cl)c(F)c(Cl)c2)CC1
InChIInChI=1S/C13H16Cl2FN/c1-8-2-4-9(5-3-8)17-10-6-11(14)13(16)12(15)7-10/h6-9,17H,2-5H2,1H3
InChIKeyIXHPMONINUYBFO-UHFFFAOYSA-N
XLogP5.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.18
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dichloro-4-fluorophenyl)-4-methylcycloheptan-1-amine
CID 107572556
4-(3,5-dichloro-4-fluoroanilino)cyclohexan-1-ol
CID 107572751
N-(3,5-dichloro-4-fluorophenyl)-1-propylpiperidin-4-amine
CID 107572762
N-(3,5-dichloro-4-fluorophenyl)azepan-4-amine
CID 107572825
N-(3,4-dichlorophenyl)-4-methylcycloheptan-1-amine
CID 65080891
5-chloro-2-fluoro-N-(4-methylcyclohexyl)aniline
CID 43438410
N-(3,5-dichloro-4-fluorophenyl)-2-propyloxan-4-amine
CID 107572986
3,5-dichloro-4-fluoro-N-(3-methylsulfonylcyclohexyl)aniline
CID 107573956
N-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylcycloheptan-1-amine
CID 116698915
N-(3,5-dichloro-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 107572538
N-(3,4-difluorophenyl)-4-methylcycloheptan-1-amine
CID 65081163
3,5-dichloro-4-fluoro-N-(2-propan-2-ylcyclohexyl)aniline
CID 107572571

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-fluoro-N-(4-methylcyclohexyl)aniline?
The IUPAC name of 3,5-dichloro-4-fluoro-N-(4-methylcyclohexyl)aniline (CID 107572849) is 3,5-dichloro-4-fluoro-N-(4-methylcyclohexyl)aniline.
What is the SMILES notation for 3,5-dichloro-4-fluoro-N-(4-methylcyclohexyl)aniline?
The canonical SMILES for 3,5-dichloro-4-fluoro-N-(4-methylcyclohexyl)aniline is CC1CCC(Nc2cc(Cl)c(F)c(Cl)c2)CC1.
What is the InChIKey of 3,5-dichloro-4-fluoro-N-(4-methylcyclohexyl)aniline?
The InChIKey is IXHPMONINUYBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2FN/c1-8-2-4-9(5-3-8)17-10-6-11(14)13(16)12(15)7-10/h6-9,17H,2-5H2,1H3.
What are the key properties of 3,5-dichloro-4-fluoro-N-(4-methylcyclohexyl)aniline?
3,5-dichloro-4-fluoro-N-(4-methylcyclohexyl)aniline has a molecular weight of 276.18 g/mol, XLogP of 5.12, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-fluoro-N-(4-methylcyclohexyl)aniline is sourced from PubChem (CID 107572849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).