4-chloro-3-fluoro-6-methylcyclohexa-2,4-dien-1-amine

C7H9ClFN — CID 163494159

IUPAC4-chloro-3-fluoro-6-methylcyclohexa-2,4-dien-1-amine
SMILESCC1C=C(Cl)C(F)=CC1N
InChIInChI=1S/C7H9ClFN/c1-4-2-5(8)6(9)3-7(4)10/h2-4,7H,10H2,1H3
InChIKeyCPGBRUXITCHRNM-UHFFFAOYSA-N
MW161.61 g/mol
LogP1.94
Rot. Bonds

About 4-chloro-3-fluoro-6-methylcyclohexa-2,4-dien-1-amine

4-chloro-3-fluoro-6-methylcyclohexa-2,4-dien-1-amine (PubChem CID 163494159) has the molecular formula C7H9ClFN and a molecular weight of 161.61 g/mol. Its IUPAC name is 4-chloro-3-fluoro-6-methylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name4-chloro-3-fluoro-6-methylcyclohexa-2,4-dien-1-amine
PubChem CID163494159
Molecular FormulaC7H9ClFN
Molecular Weight161.61 g/mol
Exact Mass161.04
IUPAC Name4-chloro-3-fluoro-6-methylcyclohexa-2,4-dien-1-amine
SMILESCC1C=C(Cl)C(F)=CC1N
InChIInChI=1S/C7H9ClFN/c1-4-2-5(8)6(9)3-7(4)10/h2-4,7H,10H2,1H3
InChIKeyCPGBRUXITCHRNM-UHFFFAOYSA-N
XLogP1.94
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.61
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

o-Chlortoluidin
CID 18372761
2-Fluoro-2-methylaniline
CID 22273309
3-Fluoro-6-methylcyclohexa-2,4-dien-1-amine
CID 68045101
4-Fluoro-6-methylcyclohexa-2,4-dien-1-amine
CID 118674973
4-Chloro-3-fluorocyclohexa-2,4-dien-1-amine
CID 118900796
3-Chloro-4-fluorocyclohexa-2,4-dien-1-amine
CID 143997993
5-Chloro-4-fluoro-6-methylcyclohexa-2,4-dien-1-amine
CID 146191375
(1S)-3,5-difluoro-6-methylcyclohexa-2,4-dien-1-amine
CID 146427310
4-Chloro-6-fluoro-2-iodo-6-methylcyclohexa-2,4-dien-1-amine
CID 153223261
2-Fluoro-6-methylcyclohexa-2,4-dien-1-amine
CID 155394164
2,4-Difluoro-6-methylcyclohexa-2,4-dien-1-amine
CID 155482967
3-Fluoro-4,6-dimethylcyclohexa-2,4-dien-1-amine
CID 163574636

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluoro-6-methylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 4-chloro-3-fluoro-6-methylcyclohexa-2,4-dien-1-amine (CID 163494159) is 4-chloro-3-fluoro-6-methylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 4-chloro-3-fluoro-6-methylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 4-chloro-3-fluoro-6-methylcyclohexa-2,4-dien-1-amine is CC1C=C(Cl)C(F)=CC1N.
What is the InChIKey of 4-chloro-3-fluoro-6-methylcyclohexa-2,4-dien-1-amine?
The InChIKey is CPGBRUXITCHRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClFN/c1-4-2-5(8)6(9)3-7(4)10/h2-4,7H,10H2,1H3.
What are the key properties of 4-chloro-3-fluoro-6-methylcyclohexa-2,4-dien-1-amine?
4-chloro-3-fluoro-6-methylcyclohexa-2,4-dien-1-amine has a molecular weight of 161.61 g/mol, XLogP of 1.94, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-fluoro-6-methylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 163494159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).