[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanamine;hydrochloride

C9H10ClF6N — CID 140504272

IUPAC[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanamine;hydrochloride
SMILESCl.NCC1(C(F)(F)F)C=CC=C(C(F)(F)F)C1
InChIInChI=1S/C9H9F6N.ClH/c10-8(11,12)6-2-1-3-7(4-6,5-16)9(13,14)15;/h1-3H,4-5,16H2;1H
InChIKeyMRRXDVWWNIAHHC-UHFFFAOYSA-N
MW281.63 g/mol
LogP3.36
Rot. Bonds1

About [1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanamine;hydrochloride

[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanamine;hydrochloride (PubChem CID 140504272) has the molecular formula C9H10ClF6N and a molecular weight of 281.63 g/mol. Its IUPAC name is [1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanamine;hydrochloride
PubChem CID140504272
Molecular FormulaC9H10ClF6N
Molecular Weight281.63 g/mol
Exact Mass281.04
IUPAC Name[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanamine;hydrochloride
SMILESCl.NCC1(C(F)(F)F)C=CC=C(C(F)(F)F)C1
InChIInChI=1S/C9H9F6N.ClH/c10-8(11,12)6-2-1-3-7(4-6,5-16)9(13,14)15;/h1-3H,4-5,16H2;1H
InChIKeyMRRXDVWWNIAHHC-UHFFFAOYSA-N
XLogP3.36
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.63
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze [1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanamine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanamine;hydrochloride?
The IUPAC name of [1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanamine;hydrochloride (CID 140504272) is [1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanamine;hydrochloride.
What is the SMILES notation for [1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanamine;hydrochloride?
The canonical SMILES for [1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanamine;hydrochloride is Cl.NCC1(C(F)(F)F)C=CC=C(C(F)(F)F)C1.
What is the InChIKey of [1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanamine;hydrochloride?
The InChIKey is MRRXDVWWNIAHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F6N.ClH/c10-8(11,12)6-2-1-3-7(4-6,5-16)9(13,14)15;/h1-3H,4-5,16H2;1H.
What are the key properties of [1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanamine;hydrochloride?
[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanamine;hydrochloride has a molecular weight of 281.63 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanamine;hydrochloride is sourced from PubChem (CID 140504272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).