(1S,2S,4S)-4-[2-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine

C13H17F3N2 — CID 139433627

IUPAC(1S,2S,4S)-4-[2-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine
SMILESN[C@H]1CC[C@H](c2ccccc2C(F)(F)F)C[C@@H]1N
InChIInChI=1S/C13H17F3N2/c14-13(15,16)10-4-2-1-3-9(10)8-5-6-11(17)12(18)7-8/h1-4,8,11-12H,5-7,17-18H2/t8-,11-,12-/m0/s1
InChIKeyVVUJWZORLVDLIK-UWJYBYFXSA-N
MW258.29 g/mol
LogP2.63
Rot. Bonds1

About (1S,2S,4S)-4-[2-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine

(1S,2S,4S)-4-[2-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine (PubChem CID 139433627) has the molecular formula C13H17F3N2 and a molecular weight of 258.29 g/mol. Its IUPAC name is (1S,2S,4S)-4-[2-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine.

Molecular Properties

Compound Name(1S,2S,4S)-4-[2-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine
PubChem CID139433627
Molecular FormulaC13H17F3N2
Molecular Weight258.29 g/mol
Exact Mass258.13
IUPAC Name(1S,2S,4S)-4-[2-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine
SMILESN[C@H]1CC[C@H](c2ccccc2C(F)(F)F)C[C@@H]1N
InChIInChI=1S/C13H17F3N2/c14-13(15,16)10-4-2-1-3-9(10)8-5-6-11(17)12(18)7-8/h1-4,8,11-12H,5-7,17-18H2/t8-,11-,12-/m0/s1
InChIKeyVVUJWZORLVDLIK-UWJYBYFXSA-N
XLogP2.63
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(1S,2S)-4-[2-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;dihydrochloride
CID 161413657
1-chloro-3-[2-(trifluoromethyl)phenyl]cycloheptane
CID 64507732
trans-(1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclohexan-1-amine
CID 94603912
trans-(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopentan-1-amine
CID 94603915
4-[2-(trifluoromethyl)phenyl]oxane
CID 90852424
4-[2-(trifluoromethyl)phenyl]cyclohexane-1-carbaldehyde
CID 175214465
4-ethyl-2-[2-(trifluoromethyl)phenyl]cyclohexan-1-amine
CID 81014823
(3aS,6aS)-5-[2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
CID 140698565
[(1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanamine
CID 44572757
(3aR,6aR)-5-[2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
CID 130365993
1-cyclopropyl-2,3-bis(trifluoromethyl)benzene
CID 175858113
1-(2-bromocyclopropyl)-2-(trifluoromethyl)benzene
CID 130539881

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-4-[2-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine?
The IUPAC name of (1S,2S,4S)-4-[2-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine (CID 139433627) is (1S,2S,4S)-4-[2-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine.
What is the SMILES notation for (1S,2S,4S)-4-[2-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine?
The canonical SMILES for (1S,2S,4S)-4-[2-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine is N[C@H]1CC[C@H](c2ccccc2C(F)(F)F)C[C@@H]1N.
What is the InChIKey of (1S,2S,4S)-4-[2-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine?
The InChIKey is VVUJWZORLVDLIK-UWJYBYFXSA-N. The full InChI is InChI=1S/C13H17F3N2/c14-13(15,16)10-4-2-1-3-9(10)8-5-6-11(17)12(18)7-8/h1-4,8,11-12H,5-7,17-18H2/t8-,11-,12-/m0/s1.
What are the key properties of (1S,2S,4S)-4-[2-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine?
(1S,2S,4S)-4-[2-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine has a molecular weight of 258.29 g/mol, XLogP of 2.63, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-4-[2-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine is sourced from PubChem (CID 139433627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).