(1S)-1-[3-chloro-4-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine

C16H16ClF2NO — CID 104893346

IUPAC(1S)-1-[3-chloro-4-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine
SMILESC[C@H](N)c1ccc(OCC(F)(F)c2ccccc2)c(Cl)c1
InChIInChI=1S/C16H16ClF2NO/c1-11(20)12-7-8-15(14(17)9-12)21-10-16(18,19)13-5-3-2-4-6-13/h2-9,11H,10,20H2,1H3/t11-/m0/s1
InChIKeyQTCYSLPJLFNFBC-NSHDSACASA-N
MW311.76 g/mol
LogP4.53
Rot. Bonds5

About (1S)-1-[3-chloro-4-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine

(1S)-1-[3-chloro-4-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine (PubChem CID 104893346) has the molecular formula C16H16ClF2NO and a molecular weight of 311.76 g/mol. Its IUPAC name is (1S)-1-[3-chloro-4-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-chloro-4-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine
PubChem CID104893346
Molecular FormulaC16H16ClF2NO
Molecular Weight311.76 g/mol
Exact Mass311.09
IUPAC Name(1S)-1-[3-chloro-4-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine
SMILESC[C@H](N)c1ccc(OCC(F)(F)c2ccccc2)c(Cl)c1
InChIInChI=1S/C16H16ClF2NO/c1-11(20)12-7-8-15(14(17)9-12)21-10-16(18,19)13-5-3-2-4-6-13/h2-9,11H,10,20H2,1H3/t11-/m0/s1
InChIKeyQTCYSLPJLFNFBC-NSHDSACASA-N
XLogP4.53
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-[3-chloro-4-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine
CID 104893345
(1R)-1-[3-chloro-4-(2,2-difluoro-2-phenylethoxy)phenyl]ethanol
CID 104893422
[3-chloro-4-(2,2-difluoro-2-phenylethoxy)phenyl]methanamine
CID 116788441
1-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]-2,3-dimethylbutan-2-ol
CID 104930483
(1R)-1-(3-chloro-4-ethoxyphenyl)ethanamine
CID 51396913
(1R)-1-[3-chloro-4-(3-phenylpropoxy)phenyl]ethanamine
CID 63369916
1-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]ethanamine
CID 63937758
(1S)-1-[2-(2,2-difluoro-2-phenylethoxy)-4-fluorophenyl]ethanamine
CID 104893336
2-chloro-1-(2-fluoro-2-methylpropoxy)-4-propan-2-ylbenzene
CID 121387225
(1S)-1-[3-chloro-4-(4-methoxybutoxy)phenyl]ethanamine
CID 113436828
1-[3-chloro-4-(2-propan-2-yloxyethoxy)phenyl]ethanamine
CID 62912402
1-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]ethanamine
CID 112693380

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-chloro-4-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine?
The IUPAC name of (1S)-1-[3-chloro-4-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine (CID 104893346) is (1S)-1-[3-chloro-4-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[3-chloro-4-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine?
The canonical SMILES for (1S)-1-[3-chloro-4-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine is C[C@H](N)c1ccc(OCC(F)(F)c2ccccc2)c(Cl)c1.
What is the InChIKey of (1S)-1-[3-chloro-4-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine?
The InChIKey is QTCYSLPJLFNFBC-NSHDSACASA-N. The full InChI is InChI=1S/C16H16ClF2NO/c1-11(20)12-7-8-15(14(17)9-12)21-10-16(18,19)13-5-3-2-4-6-13/h2-9,11H,10,20H2,1H3/t11-/m0/s1.
What are the key properties of (1S)-1-[3-chloro-4-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine?
(1S)-1-[3-chloro-4-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine has a molecular weight of 311.76 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-chloro-4-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine is sourced from PubChem (CID 104893346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).