3-chloro-5-fluoro-N-[4-(trifluoromethyl)cyclohexyl]aniline

C13H14ClF4N — CID 107363988

IUPAC3-chloro-5-fluoro-N-[4-(trifluoromethyl)cyclohexyl]aniline
SMILESFc1cc(Cl)cc(NC2CCC(C(F)(F)F)CC2)c1
InChIInChI=1S/C13H14ClF4N/c14-9-5-10(15)7-12(6-9)19-11-3-1-8(2-4-11)13(16,17)18/h5-8,11,19H,1-4H2
InChIKeyVNOFUHASDMPKIL-UHFFFAOYSA-N
MW295.71 g/mol
LogP5.01
Rot. Bonds2

About 3-chloro-5-fluoro-N-[4-(trifluoromethyl)cyclohexyl]aniline

3-chloro-5-fluoro-N-[4-(trifluoromethyl)cyclohexyl]aniline (PubChem CID 107363988) has the molecular formula C13H14ClF4N and a molecular weight of 295.71 g/mol. Its IUPAC name is 3-chloro-5-fluoro-N-[4-(trifluoromethyl)cyclohexyl]aniline.

Molecular Properties

Compound Name3-chloro-5-fluoro-N-[4-(trifluoromethyl)cyclohexyl]aniline
PubChem CID107363988
Molecular FormulaC13H14ClF4N
Molecular Weight295.71 g/mol
Exact Mass295.08
IUPAC Name3-chloro-5-fluoro-N-[4-(trifluoromethyl)cyclohexyl]aniline
SMILESFc1cc(Cl)cc(NC2CCC(C(F)(F)F)CC2)c1
InChIInChI=1S/C13H14ClF4N/c14-9-5-10(15)7-12(6-9)19-11-3-1-8(2-4-11)13(16,17)18/h5-8,11,19H,1-4H2
InChIKeyVNOFUHASDMPKIL-UHFFFAOYSA-N
XLogP5.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.71
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-fluoro-N-[4-(trifluoromethyl)cyclohexyl]aniline?
The IUPAC name of 3-chloro-5-fluoro-N-[4-(trifluoromethyl)cyclohexyl]aniline (CID 107363988) is 3-chloro-5-fluoro-N-[4-(trifluoromethyl)cyclohexyl]aniline.
What is the SMILES notation for 3-chloro-5-fluoro-N-[4-(trifluoromethyl)cyclohexyl]aniline?
The canonical SMILES for 3-chloro-5-fluoro-N-[4-(trifluoromethyl)cyclohexyl]aniline is Fc1cc(Cl)cc(NC2CCC(C(F)(F)F)CC2)c1.
What is the InChIKey of 3-chloro-5-fluoro-N-[4-(trifluoromethyl)cyclohexyl]aniline?
The InChIKey is VNOFUHASDMPKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF4N/c14-9-5-10(15)7-12(6-9)19-11-3-1-8(2-4-11)13(16,17)18/h5-8,11,19H,1-4H2.
What are the key properties of 3-chloro-5-fluoro-N-[4-(trifluoromethyl)cyclohexyl]aniline?
3-chloro-5-fluoro-N-[4-(trifluoromethyl)cyclohexyl]aniline has a molecular weight of 295.71 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-fluoro-N-[4-(trifluoromethyl)cyclohexyl]aniline is sourced from PubChem (CID 107363988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).