3-(3-chloro-5-fluoro-4-phenylmethoxyphenyl)propan-1-amine

C16H17ClFNO — CID 117474017

IUPAC3-(3-chloro-5-fluoro-4-phenylmethoxyphenyl)propan-1-amine
SMILESNCCCc1cc(F)c(OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C16H17ClFNO/c17-14-9-13(7-4-8-19)10-15(18)16(14)20-11-12-5-2-1-3-6-12/h1-3,5-6,9-10H,4,7-8,11,19H2
InChIKeyLRURSJZHGFJJGO-UHFFFAOYSA-N
MW293.77 g/mol
LogP3.95
Rot. Bonds6

About 3-(3-chloro-5-fluoro-4-phenylmethoxyphenyl)propan-1-amine

3-(3-chloro-5-fluoro-4-phenylmethoxyphenyl)propan-1-amine (PubChem CID 117474017) has the molecular formula C16H17ClFNO and a molecular weight of 293.77 g/mol. Its IUPAC name is 3-(3-chloro-5-fluoro-4-phenylmethoxyphenyl)propan-1-amine.

Molecular Properties

Compound Name3-(3-chloro-5-fluoro-4-phenylmethoxyphenyl)propan-1-amine
PubChem CID117474017
Molecular FormulaC16H17ClFNO
Molecular Weight293.77 g/mol
Exact Mass293.10
IUPAC Name3-(3-chloro-5-fluoro-4-phenylmethoxyphenyl)propan-1-amine
SMILESNCCCc1cc(F)c(OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C16H17ClFNO/c17-14-9-13(7-4-8-19)10-15(18)16(14)20-11-12-5-2-1-3-6-12/h1-3,5-6,9-10H,4,7-8,11,19H2
InChIKeyLRURSJZHGFJJGO-UHFFFAOYSA-N
XLogP3.95
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.77
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-5-fluoro-4-phenylmethoxyphenyl)ethanamine
CID 117448854
3-chloro-5-fluoro-4-phenylmethoxybenzonitrile
CID 117408938
5-(chloromethyl)-1,3-difluoro-2-phenylmethoxybenzene
CID 79887883
3-(3-chloro-5-methyl-4-phenylmethoxyphenyl)propan-1-ol
CID 117469838
2-(3,5-dichloro-4-phenylmethoxyphenyl)-N-methylethanamine
CID 82550820
5-(bromomethyl)-1,3-difluoro-2-phenylmethoxybenzene
CID 79888121
1-chloro-5-fluoro-3-methyl-2-phenylmethoxybenzene
CID 164895451
1,2,3,5-tetrafluoro-4-phenylmethoxybenzene
CID 167523745
1-fluoro-3,5-dimethyl-2-phenylmethoxybenzene
CID 90166919
benzene;3-phenylpropan-1-amine
CID 174865683
2-[4-[(3-chloro-2-fluorophenyl)methoxy]-3,5-difluorophenyl]ethanamine
CID 102858122
O-[(3-chloro-5-methyl-4-phenylmethoxyphenyl)methyl]hydroxylamine
CID 117445197

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-fluoro-4-phenylmethoxyphenyl)propan-1-amine?
The IUPAC name of 3-(3-chloro-5-fluoro-4-phenylmethoxyphenyl)propan-1-amine (CID 117474017) is 3-(3-chloro-5-fluoro-4-phenylmethoxyphenyl)propan-1-amine.
What is the SMILES notation for 3-(3-chloro-5-fluoro-4-phenylmethoxyphenyl)propan-1-amine?
The canonical SMILES for 3-(3-chloro-5-fluoro-4-phenylmethoxyphenyl)propan-1-amine is NCCCc1cc(F)c(OCc2ccccc2)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-5-fluoro-4-phenylmethoxyphenyl)propan-1-amine?
The InChIKey is LRURSJZHGFJJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO/c17-14-9-13(7-4-8-19)10-15(18)16(14)20-11-12-5-2-1-3-6-12/h1-3,5-6,9-10H,4,7-8,11,19H2.
What are the key properties of 3-(3-chloro-5-fluoro-4-phenylmethoxyphenyl)propan-1-amine?
3-(3-chloro-5-fluoro-4-phenylmethoxyphenyl)propan-1-amine has a molecular weight of 293.77 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-fluoro-4-phenylmethoxyphenyl)propan-1-amine is sourced from PubChem (CID 117474017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).