[4-chloro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanamine

C8H9ClF3N — CID 123920218

IUPAC[4-chloro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanamine
SMILESNCC1=CC(C(F)(F)F)=C(Cl)CC1
InChIInChI=1S/C8H9ClF3N/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h3H,1-2,4,13H2
InChIKeyNFNCQVMIGHPTID-UHFFFAOYSA-N
MW211.61 g/mol
LogP2.72
Rot. Bonds1

About [4-chloro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanamine

[4-chloro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanamine (PubChem CID 123920218) has the molecular formula C8H9ClF3N and a molecular weight of 211.61 g/mol. Its IUPAC name is [4-chloro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanamine.

Molecular Properties

Compound Name[4-chloro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanamine
PubChem CID123920218
Molecular FormulaC8H9ClF3N
Molecular Weight211.61 g/mol
Exact Mass211.04
IUPAC Name[4-chloro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanamine
SMILESNCC1=CC(C(F)(F)F)=C(Cl)CC1
InChIInChI=1S/C8H9ClF3N/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h3H,1-2,4,13H2
InChIKeyNFNCQVMIGHPTID-UHFFFAOYSA-N
XLogP2.72
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.61
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanamine?
The IUPAC name of [4-chloro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanamine (CID 123920218) is [4-chloro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanamine.
What is the SMILES notation for [4-chloro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanamine?
The canonical SMILES for [4-chloro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanamine is NCC1=CC(C(F)(F)F)=C(Cl)CC1.
What is the InChIKey of [4-chloro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanamine?
The InChIKey is NFNCQVMIGHPTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF3N/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h3H,1-2,4,13H2.
What are the key properties of [4-chloro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanamine?
[4-chloro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanamine has a molecular weight of 211.61 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanamine is sourced from PubChem (CID 123920218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).