(E)-3-(3-chloro-2-fluorophenyl)-N-propan-2-ylprop-2-en-1-amine

C12H15ClFN — CID 114489355

IUPAC(E)-3-(3-chloro-2-fluorophenyl)-N-propan-2-ylprop-2-en-1-amine
SMILESCC(C)NC/C=C/c1cccc(Cl)c1F
InChIInChI=1S/C12H15ClFN/c1-9(2)15-8-4-6-10-5-3-7-11(13)12(10)14/h3-7,9,15H,8H2,1-2H3/b6-4+
InChIKeyKBNZZRYBVSDDTB-GQCTYLIASA-N
MW227.71 g/mol
LogP3.49
Rot. Bonds4

About (E)-3-(3-chloro-2-fluorophenyl)-N-propan-2-ylprop-2-en-1-amine

(E)-3-(3-chloro-2-fluorophenyl)-N-propan-2-ylprop-2-en-1-amine (PubChem CID 114489355) has the molecular formula C12H15ClFN and a molecular weight of 227.71 g/mol. Its IUPAC name is (E)-3-(3-chloro-2-fluorophenyl)-N-propan-2-ylprop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(3-chloro-2-fluorophenyl)-N-propan-2-ylprop-2-en-1-amine
PubChem CID114489355
Molecular FormulaC12H15ClFN
Molecular Weight227.71 g/mol
Exact Mass227.09
IUPAC Name(E)-3-(3-chloro-2-fluorophenyl)-N-propan-2-ylprop-2-en-1-amine
SMILESCC(C)NC/C=C/c1cccc(Cl)c1F
InChIInChI=1S/C12H15ClFN/c1-9(2)15-8-4-6-10-5-3-7-11(13)12(10)14/h3-7,9,15H,8H2,1-2H3/b6-4+
InChIKeyKBNZZRYBVSDDTB-GQCTYLIASA-N
XLogP3.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.71
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (E)-3-(3-chloro-2-fluorophenyl)-N-propan-2-ylprop-2-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-chloro-2-fluorophenyl)prop-2-en-1-amine
CID 169463183
3-(3-chloro-2-methylphenyl)-N-methylprop-2-en-1-amine
CID 169473159
4-(3-chloro-2-fluorophenyl)but-3-enenitrile
CID 170799235
(E)-3-(2-chlorophenyl)-N-methylprop-2-en-1-amine
CID 54775827
3-phenyl-N-propan-2-ylprop-2-en-1-amine
CID 54218883
9H-fluoren-9-ylmethyl N-[3-(3-chloro-2-fluorophenyl)prop-2-enyl]carbamate
CID 169469103
4-(3-chloro-2-fluorophenyl)-3,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 102864418
3-chloro-2-[3-(methylamino)prop-1-enyl]benzaldehyde
CID 169473484
(E)-3-(3-chloro-2-fluorophenyl)-N,2-dimethylprop-2-en-1-amine
CID 114489363
4-[(3-chloro-2-fluorophenyl)methylidene]cyclohexan-1-amine
CID 102864229
N-[3-(2,3-dichlorophenyl)prop-2-enyl]acetamide
CID 169464992
1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-3-methylbutan-2-amine
CID 102859822

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-2-fluorophenyl)-N-propan-2-ylprop-2-en-1-amine?
The IUPAC name of (E)-3-(3-chloro-2-fluorophenyl)-N-propan-2-ylprop-2-en-1-amine (CID 114489355) is (E)-3-(3-chloro-2-fluorophenyl)-N-propan-2-ylprop-2-en-1-amine.
What is the SMILES notation for (E)-3-(3-chloro-2-fluorophenyl)-N-propan-2-ylprop-2-en-1-amine?
The canonical SMILES for (E)-3-(3-chloro-2-fluorophenyl)-N-propan-2-ylprop-2-en-1-amine is CC(C)NC/C=C/c1cccc(Cl)c1F.
What is the InChIKey of (E)-3-(3-chloro-2-fluorophenyl)-N-propan-2-ylprop-2-en-1-amine?
The InChIKey is KBNZZRYBVSDDTB-GQCTYLIASA-N. The full InChI is InChI=1S/C12H15ClFN/c1-9(2)15-8-4-6-10-5-3-7-11(13)12(10)14/h3-7,9,15H,8H2,1-2H3/b6-4+.
What are the key properties of (E)-3-(3-chloro-2-fluorophenyl)-N-propan-2-ylprop-2-en-1-amine?
(E)-3-(3-chloro-2-fluorophenyl)-N-propan-2-ylprop-2-en-1-amine has a molecular weight of 227.71 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-2-fluorophenyl)-N-propan-2-ylprop-2-en-1-amine is sourced from PubChem (CID 114489355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).