(3,5-difluoro-5-methylcyclohexa-1,3-dien-1-yl)methanamine

C8H11F2N — CID 142775544

IUPAC(3,5-difluoro-5-methylcyclohexa-1,3-dien-1-yl)methanamine
SMILESCC1(F)C=C(F)C=C(CN)C1
InChIInChI=1S/C8H11F2N/c1-8(10)3-6(5-11)2-7(9)4-8/h2,4H,3,5,11H2,1H3
InChIKeyJXFWPLPQNPHQOB-UHFFFAOYSA-N
MW159.18 g/mol
LogP1.86
Rot. Bonds1

About (3,5-difluoro-5-methylcyclohexa-1,3-dien-1-yl)methanamine

(3,5-difluoro-5-methylcyclohexa-1,3-dien-1-yl)methanamine (PubChem CID 142775544) has the molecular formula C8H11F2N and a molecular weight of 159.18 g/mol. Its IUPAC name is (3,5-difluoro-5-methylcyclohexa-1,3-dien-1-yl)methanamine.

Molecular Properties

Compound Name(3,5-difluoro-5-methylcyclohexa-1,3-dien-1-yl)methanamine
PubChem CID142775544
Molecular FormulaC8H11F2N
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name(3,5-difluoro-5-methylcyclohexa-1,3-dien-1-yl)methanamine
SMILESCC1(F)C=C(F)C=C(CN)C1
InChIInChI=1S/C8H11F2N/c1-8(10)3-6(5-11)2-7(9)4-8/h2,4H,3,5,11H2,1H3
InChIKeyJXFWPLPQNPHQOB-UHFFFAOYSA-N
XLogP1.86
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3,5-difluoro-5-methylcyclohexa-1,3-dien-1-yl)methanamine?
The IUPAC name of (3,5-difluoro-5-methylcyclohexa-1,3-dien-1-yl)methanamine (CID 142775544) is (3,5-difluoro-5-methylcyclohexa-1,3-dien-1-yl)methanamine.
What is the SMILES notation for (3,5-difluoro-5-methylcyclohexa-1,3-dien-1-yl)methanamine?
The canonical SMILES for (3,5-difluoro-5-methylcyclohexa-1,3-dien-1-yl)methanamine is CC1(F)C=C(F)C=C(CN)C1.
What is the InChIKey of (3,5-difluoro-5-methylcyclohexa-1,3-dien-1-yl)methanamine?
The InChIKey is JXFWPLPQNPHQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N/c1-8(10)3-6(5-11)2-7(9)4-8/h2,4H,3,5,11H2,1H3.
What are the key properties of (3,5-difluoro-5-methylcyclohexa-1,3-dien-1-yl)methanamine?
(3,5-difluoro-5-methylcyclohexa-1,3-dien-1-yl)methanamine has a molecular weight of 159.18 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluoro-5-methylcyclohexa-1,3-dien-1-yl)methanamine is sourced from PubChem (CID 142775544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).