(3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)methanamine

C7H9ClFN — CID 70310852

IUPAC(3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)methanamine
SMILESNCC1=CC(Cl)=C(F)CC1
InChIInChI=1S/C7H9ClFN/c8-6-3-5(4-10)1-2-7(6)9/h3H,1-2,4,10H2
InChIKeyMXKGWSCMPHTUNU-UHFFFAOYSA-N
MW161.61 g/mol
LogP2.09
Rot. Bonds1

About (3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)methanamine

(3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)methanamine (PubChem CID 70310852) has the molecular formula C7H9ClFN and a molecular weight of 161.61 g/mol. Its IUPAC name is (3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)methanamine.

Molecular Properties

Compound Name(3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)methanamine
PubChem CID70310852
Molecular FormulaC7H9ClFN
Molecular Weight161.61 g/mol
Exact Mass161.04
IUPAC Name(3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)methanamine
SMILESNCC1=CC(Cl)=C(F)CC1
InChIInChI=1S/C7H9ClFN/c8-6-3-5(4-10)1-2-7(6)9/h3H,1-2,4,10H2
InChIKeyMXKGWSCMPHTUNU-UHFFFAOYSA-N
XLogP2.09
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.61
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)methanamine?
The IUPAC name of (3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)methanamine (CID 70310852) is (3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)methanamine.
What is the SMILES notation for (3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)methanamine?
The canonical SMILES for (3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)methanamine is NCC1=CC(Cl)=C(F)CC1.
What is the InChIKey of (3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)methanamine?
The InChIKey is MXKGWSCMPHTUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClFN/c8-6-3-5(4-10)1-2-7(6)9/h3H,1-2,4,10H2.
What are the key properties of (3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)methanamine?
(3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)methanamine has a molecular weight of 161.61 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)methanamine is sourced from PubChem (CID 70310852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).