1-(2,6-dichloro-3-fluorophenyl)-N-[(3-fluorophenyl)methyl]ethanamine

C15H13Cl2F2N — CID 43545172

IUPAC1-(2,6-dichloro-3-fluorophenyl)-N-[(3-fluorophenyl)methyl]ethanamine
SMILESCC(NCc1cccc(F)c1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C15H13Cl2F2N/c1-9(14-12(16)5-6-13(19)15(14)17)20-8-10-3-2-4-11(18)7-10/h2-7,9,20H,8H2,1H3
InChIKeyCGONQPOPYJZAQH-UHFFFAOYSA-N
MW316.18 g/mol
LogP5.12
Rot. Bonds4

About 1-(2,6-dichloro-3-fluorophenyl)-N-[(3-fluorophenyl)methyl]ethanamine

1-(2,6-dichloro-3-fluorophenyl)-N-[(3-fluorophenyl)methyl]ethanamine (PubChem CID 43545172) has the molecular formula C15H13Cl2F2N and a molecular weight of 316.18 g/mol. Its IUPAC name is 1-(2,6-dichloro-3-fluorophenyl)-N-[(3-fluorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(2,6-dichloro-3-fluorophenyl)-N-[(3-fluorophenyl)methyl]ethanamine
PubChem CID43545172
Molecular FormulaC15H13Cl2F2N
Molecular Weight316.18 g/mol
Exact Mass315.04
IUPAC Name1-(2,6-dichloro-3-fluorophenyl)-N-[(3-fluorophenyl)methyl]ethanamine
SMILESCC(NCc1cccc(F)c1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C15H13Cl2F2N/c1-9(14-12(16)5-6-13(19)15(14)17)20-8-10-3-2-4-11(18)7-10/h2-7,9,20H,8H2,1H3
InChIKeyCGONQPOPYJZAQH-UHFFFAOYSA-N
XLogP5.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.18
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]ethanamine
CID 28645160
1-(2,6-difluorophenyl)-N-[(3-fluorophenyl)methyl]ethanamine
CID 43123250
1-(3-chlorophenyl)-N-[(3-fluorophenyl)methyl]ethanamine
CID 43181407
1-(2,6-dichloro-3-fluorophenyl)-N-(1H-pyrazol-4-ylmethyl)ethanamine
CID 54897527
N-[(2-bromophenyl)methyl]-1-(2,6-dichloro-3-fluorophenyl)ethanamine
CID 63455463
2-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]acetic acid
CID 43545181
(1S)-N-[(3,4-difluorophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 28682654
N-[(5-chlorothiophen-2-yl)methyl]-1-(2,6-dichloro-3-fluorophenyl)ethanamine
CID 60960542
N-[(5-chloro-2-fluorophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 115761361
2-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]-N-propan-2-ylacetamide
CID 43567768
N-[(3-fluorophenyl)methyl]-3-methylbutan-2-amine
CID 43085072
2-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]-N-methylacetamide
CID 43545191

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloro-3-fluorophenyl)-N-[(3-fluorophenyl)methyl]ethanamine?
The IUPAC name of 1-(2,6-dichloro-3-fluorophenyl)-N-[(3-fluorophenyl)methyl]ethanamine (CID 43545172) is 1-(2,6-dichloro-3-fluorophenyl)-N-[(3-fluorophenyl)methyl]ethanamine.
What is the SMILES notation for 1-(2,6-dichloro-3-fluorophenyl)-N-[(3-fluorophenyl)methyl]ethanamine?
The canonical SMILES for 1-(2,6-dichloro-3-fluorophenyl)-N-[(3-fluorophenyl)methyl]ethanamine is CC(NCc1cccc(F)c1)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 1-(2,6-dichloro-3-fluorophenyl)-N-[(3-fluorophenyl)methyl]ethanamine?
The InChIKey is CGONQPOPYJZAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2F2N/c1-9(14-12(16)5-6-13(19)15(14)17)20-8-10-3-2-4-11(18)7-10/h2-7,9,20H,8H2,1H3.
What are the key properties of 1-(2,6-dichloro-3-fluorophenyl)-N-[(3-fluorophenyl)methyl]ethanamine?
1-(2,6-dichloro-3-fluorophenyl)-N-[(3-fluorophenyl)methyl]ethanamine has a molecular weight of 316.18 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-3-fluorophenyl)-N-[(3-fluorophenyl)methyl]ethanamine is sourced from PubChem (CID 43545172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).