2-(3,4-dichlorophenyl)-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]ethanamine

C18H14Cl2F7N — CID 87542374

IUPAC2-(3,4-dichlorophenyl)-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]ethanamine
SMILESFC(F)(F)C(F)(c1ccc(CNCCc2ccc(Cl)c(Cl)c2)cc1)C(F)(F)F
InChIInChI=1S/C18H14Cl2F7N/c19-14-6-3-11(9-15(14)20)7-8-28-10-12-1-4-13(5-2-12)16(21,17(22,23)24)18(25,26)27/h1-6,9,28H,7-8,10H2
InChIKeyHPEJSAXCPXUMOC-UHFFFAOYSA-N
MW448.21 g/mol
LogP6.62
Rot. Bonds6

About 2-(3,4-dichlorophenyl)-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]ethanamine

2-(3,4-dichlorophenyl)-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]ethanamine (PubChem CID 87542374) has the molecular formula C18H14Cl2F7N and a molecular weight of 448.21 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]ethanamine
PubChem CID87542374
Molecular FormulaC18H14Cl2F7N
Molecular Weight448.21 g/mol
Exact Mass447.04
IUPAC Name2-(3,4-dichlorophenyl)-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]ethanamine
SMILESFC(F)(F)C(F)(c1ccc(CNCCc2ccc(Cl)c(Cl)c2)cc1)C(F)(F)F
InChIInChI=1S/C18H14Cl2F7N/c19-14-6-3-11(9-15(14)20)7-8-28-10-12-1-4-13(5-2-12)16(21,17(22,23)24)18(25,26)27/h1-6,9,28H,7-8,10H2
InChIKeyHPEJSAXCPXUMOC-UHFFFAOYSA-N
XLogP6.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.21
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(3,4-dichlorophenyl)-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]ethanamine 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

(2R)-4-(4-chlorophenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 52514484
(2R)-4-(3,4-dichlorophenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 52516005
1-[1-(3,4-dichlorophenyl)-4,4-difluorocyclohexyl]-N-methylmethanamine
CID 69328934
[(3,4-Dichlorophenyl)methyl](ethyl)amine hydrochloride
CID 17293895
N-(3,4-dichlorobenzyl)-N-[2-(4-fluorophenyl)ethyl]amine
CID 11958378
N,N'-bis[(3,4-dichlorophenyl)methyl]heptane-1,7-diamine;hydrochloride
CID 44532051
(2-(3,4-dichlorobenzyl)phenyl)-N-methylmethanamine
CID 44568652
(2S)-4-(3,4-dichlorophenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 52516003
3-(3,4-dichlorophenyl)-2,3,4,7-tetrahydro-1H-azepine
CID 71541189
(3R)-3-(3,4-dichlorophenyl)-2,3,4,7-tetrahydro-1H-azepine
CID 71541190
(3S)-3-(3,4-dichlorophenyl)-2,3,4,7-tetrahydro-1H-azepine
CID 71541191
N-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 137649161

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]ethanamine?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]ethanamine (CID 87542374) is 2-(3,4-dichlorophenyl)-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]ethanamine.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]ethanamine?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]ethanamine is FC(F)(F)C(F)(c1ccc(CNCCc2ccc(Cl)c(Cl)c2)cc1)C(F)(F)F.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]ethanamine?
The InChIKey is HPEJSAXCPXUMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F7N/c19-14-6-3-11(9-15(14)20)7-8-28-10-12-1-4-13(5-2-12)16(21,17(22,23)24)18(25,26)27/h1-6,9,28H,7-8,10H2.
What are the key properties of 2-(3,4-dichlorophenyl)-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]ethanamine?
2-(3,4-dichlorophenyl)-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]ethanamine has a molecular weight of 448.21 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]ethanamine is sourced from PubChem (CID 87542374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).