(1S)-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-amine

C8H7F6N — CID 88939537

IUPAC(1S)-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-amine
SMILESN[C@@H]1C=C(C(F)(F)F)C=C(C(F)(F)F)C1
InChIInChI=1S/C8H7F6N/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-2,6H,3,15H2/t6-/m1/s1
InChIKeyXCQLNNMPSLGBPT-ZCFIWIBFSA-N
MW231.14 g/mol
LogP2.69
Rot. Bonds

About (1S)-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-amine

(1S)-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-amine (PubChem CID 88939537) has the molecular formula C8H7F6N and a molecular weight of 231.14 g/mol. Its IUPAC name is (1S)-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name(1S)-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-amine
PubChem CID88939537
Molecular FormulaC8H7F6N
Molecular Weight231.14 g/mol
Exact Mass231.05
IUPAC Name(1S)-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-amine
SMILESN[C@@H]1C=C(C(F)(F)F)C=C(C(F)(F)F)C1
InChIInChI=1S/C8H7F6N/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-2,6H,3,15H2/t6-/m1/s1
InChIKeyXCQLNNMPSLGBPT-ZCFIWIBFSA-N
XLogP2.69
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.14
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S)-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-amine?
The IUPAC name of (1S)-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-amine (CID 88939537) is (1S)-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for (1S)-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-amine?
The canonical SMILES for (1S)-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-amine is N[C@@H]1C=C(C(F)(F)F)C=C(C(F)(F)F)C1.
What is the InChIKey of (1S)-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-amine?
The InChIKey is XCQLNNMPSLGBPT-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H7F6N/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-2,6H,3,15H2/t6-/m1/s1.
What are the key properties of (1S)-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-amine?
(1S)-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-amine has a molecular weight of 231.14 g/mol, XLogP of 2.69, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 88939537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).