1-(3-chloro-4-fluorophenyl)-N-[(1S)-1-pyridin-3-ylethyl]ethanamine

C15H16ClFN2 — CID 81344921

IUPAC1-(3-chloro-4-fluorophenyl)-N-[(1S)-1-pyridin-3-ylethyl]ethanamine
SMILESCC(N[C@@H](C)c1cccnc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H16ClFN2/c1-10(12-5-6-15(17)14(16)8-12)19-11(2)13-4-3-7-18-9-13/h3-11,19H,1-2H3/t10?,11-/m0/s1
InChIKeyHZPCYVBFDTWDDQ-DTIOYNMSSA-N
MW278.76 g/mol
LogP4.29
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-N-[(1S)-1-pyridin-3-ylethyl]ethanamine

1-(3-chloro-4-fluorophenyl)-N-[(1S)-1-pyridin-3-ylethyl]ethanamine (PubChem CID 81344921) has the molecular formula C15H16ClFN2 and a molecular weight of 278.76 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-[(1S)-1-pyridin-3-ylethyl]ethanamine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-[(1S)-1-pyridin-3-ylethyl]ethanamine
PubChem CID81344921
Molecular FormulaC15H16ClFN2
Molecular Weight278.76 g/mol
Exact Mass278.10
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-[(1S)-1-pyridin-3-ylethyl]ethanamine
SMILESCC(N[C@@H](C)c1cccnc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H16ClFN2/c1-10(12-5-6-15(17)14(16)8-12)19-11(2)13-4-3-7-18-9-13/h3-11,19H,1-2H3/t10?,11-/m0/s1
InChIKeyHZPCYVBFDTWDDQ-DTIOYNMSSA-N
XLogP4.29
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-fluorophenyl)-N-(1-pyridin-3-ylethyl)ethanamine
CID 43768152
N-[1-(2,4-dichlorophenyl)ethyl]-1-pyridin-3-ylethanamine
CID 43193785
N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-(4-chlorophenyl)ethanamine
CID 43108630
1-(4-fluorophenyl)-N-[(1R)-1-pyridin-3-ylethyl]ethanamine
CID 81406480
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-pyridin-3-ylethanamine
CID 43768143
N-[(3-chloro-4-fluorophenyl)-pyridin-3-ylmethyl]ethanamine
CID 63087157
(1R)-N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 81351513
(1R)-N-[1-(2-chlorophenyl)ethyl]-1-pyridin-3-ylethanamine
CID 79691249
1-(3-chloro-4-fluorophenyl)-N-[1-(2-chlorophenyl)ethyl]ethanamine
CID 43110891
(1S)-1-phenyl-N-[(1S)-1-pyridin-3-ylethyl]ethanamine
CID 11413502
(1S)-1-(4-bromophenyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]ethanamine
CID 81354920
1-(4-methylsulfanylphenyl)-N-[(1R)-1-pyridin-3-ylethyl]ethanamine
CID 79139134

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[(1S)-1-pyridin-3-ylethyl]ethanamine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[(1S)-1-pyridin-3-ylethyl]ethanamine (CID 81344921) is 1-(3-chloro-4-fluorophenyl)-N-[(1S)-1-pyridin-3-ylethyl]ethanamine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-[(1S)-1-pyridin-3-ylethyl]ethanamine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-[(1S)-1-pyridin-3-ylethyl]ethanamine is CC(N[C@@H](C)c1cccnc1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-[(1S)-1-pyridin-3-ylethyl]ethanamine?
The InChIKey is HZPCYVBFDTWDDQ-DTIOYNMSSA-N. The full InChI is InChI=1S/C15H16ClFN2/c1-10(12-5-6-15(17)14(16)8-12)19-11(2)13-4-3-7-18-9-13/h3-11,19H,1-2H3/t10?,11-/m0/s1.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-[(1S)-1-pyridin-3-ylethyl]ethanamine?
1-(3-chloro-4-fluorophenyl)-N-[(1S)-1-pyridin-3-ylethyl]ethanamine has a molecular weight of 278.76 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-N-[(1S)-1-pyridin-3-ylethyl]ethanamine is sourced from PubChem (CID 81344921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).