(1S)-1-[4-[(2-chloro-4-methylphenyl)methoxy]-2-fluorophenyl]ethanamine

C16H17ClFNO — CID 107718907

IUPAC(1S)-1-[4-[(2-chloro-4-methylphenyl)methoxy]-2-fluorophenyl]ethanamine
SMILESCc1ccc(COc2ccc([C@H](C)N)c(F)c2)c(Cl)c1
InChIInChI=1S/C16H17ClFNO/c1-10-3-4-12(15(17)7-10)9-20-13-5-6-14(11(2)19)16(18)8-13/h3-8,11H,9,19H2,1-2H3/t11-/m0/s1
InChIKeySMWUBEMKFJAKLY-NSHDSACASA-N
MW293.77 g/mol
LogP4.39
Rot. Bonds4

About (1S)-1-[4-[(2-chloro-4-methylphenyl)methoxy]-2-fluorophenyl]ethanamine

(1S)-1-[4-[(2-chloro-4-methylphenyl)methoxy]-2-fluorophenyl]ethanamine (PubChem CID 107718907) has the molecular formula C16H17ClFNO and a molecular weight of 293.77 g/mol. Its IUPAC name is (1S)-1-[4-[(2-chloro-4-methylphenyl)methoxy]-2-fluorophenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[4-[(2-chloro-4-methylphenyl)methoxy]-2-fluorophenyl]ethanamine
PubChem CID107718907
Molecular FormulaC16H17ClFNO
Molecular Weight293.77 g/mol
Exact Mass293.10
IUPAC Name(1S)-1-[4-[(2-chloro-4-methylphenyl)methoxy]-2-fluorophenyl]ethanamine
SMILESCc1ccc(COc2ccc([C@H](C)N)c(F)c2)c(Cl)c1
InChIInChI=1S/C16H17ClFNO/c1-10-3-4-12(15(17)7-10)9-20-13-5-6-14(11(2)19)16(18)8-13/h3-8,11H,9,19H2,1-2H3/t11-/m0/s1
InChIKeySMWUBEMKFJAKLY-NSHDSACASA-N
XLogP4.39
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.77
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-[4-[(2-chloro-5-fluorophenyl)methoxy]-2-fluorophenyl]ethanamine
CID 107719001
(1S)-1-[4-[(3-chloro-2-fluorophenyl)methoxy]-2-fluorophenyl]ethanamine
CID 107718903
(1S)-1-[4-[(2,4-difluorophenyl)methoxy]-2-fluorophenyl]ethanamine
CID 107719182
1-[4-[(3,5-dimethylphenyl)methoxy]-2-fluorophenyl]ethanamine
CID 107716098
(1S)-1-[4-[(3,5-dimethylphenyl)methoxy]-2-fluorophenyl]ethanamine
CID 107718926
(1R)-1-[4-[(3,5-dimethylphenyl)methoxy]-2-fluorophenyl]ethanamine
CID 107718357
1-[2-[(2-chloro-4-methylphenyl)methoxy]-5-fluorophenyl]ethanamine
CID 106861888
1-[2-fluoro-4-[(3-methylphenyl)methoxy]phenyl]ethanamine
CID 107715958
(1R)-1-[4-[(2,4-dichlorophenyl)methoxy]-2-fluorophenyl]ethanol
CID 107720070
(1S)-1-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-fluorophenyl]ethanamine
CID 107718633
(1S)-1-[4-bromo-2-[(2-chloro-4-methylphenyl)methoxy]phenyl]ethanamine
CID 106861964
(1S)-1-[2-[(2-chloro-4-methylphenyl)methoxy]phenyl]ethanamine
CID 106861855

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[(2-chloro-4-methylphenyl)methoxy]-2-fluorophenyl]ethanamine?
The IUPAC name of (1S)-1-[4-[(2-chloro-4-methylphenyl)methoxy]-2-fluorophenyl]ethanamine (CID 107718907) is (1S)-1-[4-[(2-chloro-4-methylphenyl)methoxy]-2-fluorophenyl]ethanamine.
What is the SMILES notation for (1S)-1-[4-[(2-chloro-4-methylphenyl)methoxy]-2-fluorophenyl]ethanamine?
The canonical SMILES for (1S)-1-[4-[(2-chloro-4-methylphenyl)methoxy]-2-fluorophenyl]ethanamine is Cc1ccc(COc2ccc([C@H](C)N)c(F)c2)c(Cl)c1.
What is the InChIKey of (1S)-1-[4-[(2-chloro-4-methylphenyl)methoxy]-2-fluorophenyl]ethanamine?
The InChIKey is SMWUBEMKFJAKLY-NSHDSACASA-N. The full InChI is InChI=1S/C16H17ClFNO/c1-10-3-4-12(15(17)7-10)9-20-13-5-6-14(11(2)19)16(18)8-13/h3-8,11H,9,19H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-1-[4-[(2-chloro-4-methylphenyl)methoxy]-2-fluorophenyl]ethanamine?
(1S)-1-[4-[(2-chloro-4-methylphenyl)methoxy]-2-fluorophenyl]ethanamine has a molecular weight of 293.77 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[(2-chloro-4-methylphenyl)methoxy]-2-fluorophenyl]ethanamine is sourced from PubChem (CID 107718907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).