(3-chloro-1,2-difluorocyclohexa-2,4-dien-1-yl)methanamine

C7H8ClF2N — CID 68650875

IUPAC(3-chloro-1,2-difluorocyclohexa-2,4-dien-1-yl)methanamine
SMILESNCC1(F)CC=CC(Cl)=C1F
InChIInChI=1S/C7H8ClF2N/c8-5-2-1-3-7(10,4-11)6(5)9/h1-2H,3-4,11H2
InChIKeyHYFKKJBNWSKPLH-UHFFFAOYSA-N
MW179.60 g/mol
LogP2.03
Rot. Bonds1

About (3-chloro-1,2-difluorocyclohexa-2,4-dien-1-yl)methanamine

(3-chloro-1,2-difluorocyclohexa-2,4-dien-1-yl)methanamine (PubChem CID 68650875) has the molecular formula C7H8ClF2N and a molecular weight of 179.60 g/mol. Its IUPAC name is (3-chloro-1,2-difluorocyclohexa-2,4-dien-1-yl)methanamine.

Molecular Properties

Compound Name(3-chloro-1,2-difluorocyclohexa-2,4-dien-1-yl)methanamine
PubChem CID68650875
Molecular FormulaC7H8ClF2N
Molecular Weight179.60 g/mol
Exact Mass179.03
IUPAC Name(3-chloro-1,2-difluorocyclohexa-2,4-dien-1-yl)methanamine
SMILESNCC1(F)CC=CC(Cl)=C1F
InChIInChI=1S/C7H8ClF2N/c8-5-2-1-3-7(10,4-11)6(5)9/h1-2H,3-4,11H2
InChIKeyHYFKKJBNWSKPLH-UHFFFAOYSA-N
XLogP2.03
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.60
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(4-Fluorocyclohexa-2,4-dien-1-yl)methanamine
CID 68240582
(1,4-Difluorocyclohexa-2,4-dien-1-yl)methanamine
CID 69051450
(6,6-Difluorocyclohexa-2,4-dien-1-yl)methanamine
CID 69284464
(2,6-Difluorocyclohexa-2,4-dien-1-yl)methanamine
CID 89276302
2-(4-Chloro-4-fluorocyclohexa-2,5-dien-1-yl)ethanamine
CID 117798681
2-(4-Chloro-4-fluorocyclohexa-1,5-dien-1-yl)ethanamine
CID 117798682
(2,3-Difluorocyclohexa-2,4-dien-1-yl)methanamine
CID 123313856
(2-Fluorocyclohexa-2,4-dien-1-yl)methanamine
CID 134604214
(2,4,6-Trifluorocyclohexa-2,4-dien-1-yl)methanamine
CID 138599694
(4Z,6Z)-7-chloro-6-fluoronona-4,6,8-trien-1-amine
CID 144345671
(3,5-Difluorocyclohexa-2,4-dien-1-yl)methanamine
CID 146833899
(1,3,5-Trifluorocyclohexa-2,4-dien-1-yl)methanamine
CID 150018792

Frequently Asked Questions

What is the IUPAC name of (3-chloro-1,2-difluorocyclohexa-2,4-dien-1-yl)methanamine?
The IUPAC name of (3-chloro-1,2-difluorocyclohexa-2,4-dien-1-yl)methanamine (CID 68650875) is (3-chloro-1,2-difluorocyclohexa-2,4-dien-1-yl)methanamine.
What is the SMILES notation for (3-chloro-1,2-difluorocyclohexa-2,4-dien-1-yl)methanamine?
The canonical SMILES for (3-chloro-1,2-difluorocyclohexa-2,4-dien-1-yl)methanamine is NCC1(F)CC=CC(Cl)=C1F.
What is the InChIKey of (3-chloro-1,2-difluorocyclohexa-2,4-dien-1-yl)methanamine?
The InChIKey is HYFKKJBNWSKPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF2N/c8-5-2-1-3-7(10,4-11)6(5)9/h1-2H,3-4,11H2.
What are the key properties of (3-chloro-1,2-difluorocyclohexa-2,4-dien-1-yl)methanamine?
(3-chloro-1,2-difluorocyclohexa-2,4-dien-1-yl)methanamine has a molecular weight of 179.60 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1,2-difluorocyclohexa-2,4-dien-1-yl)methanamine is sourced from PubChem (CID 68650875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).