(1S)-4,4,4-trifluoro-1-(4-phenylmethoxyphenyl)butan-1-amine

C17H18F3NO — CID 171230780

IUPAC(1S)-4,4,4-trifluoro-1-(4-phenylmethoxyphenyl)butan-1-amine
SMILESN[C@@H](CCC(F)(F)F)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H18F3NO/c18-17(19,20)11-10-16(21)14-6-8-15(9-7-14)22-12-13-4-2-1-3-5-13/h1-9,16H,10-12,21H2/t16-/m0/s1
InChIKeyKSXBVLZOAAUGPP-INIZCTEOSA-N
MW309.33 g/mol
LogP4.61
Rot. Bonds6

About (1S)-4,4,4-trifluoro-1-(4-phenylmethoxyphenyl)butan-1-amine

(1S)-4,4,4-trifluoro-1-(4-phenylmethoxyphenyl)butan-1-amine (PubChem CID 171230780) has the molecular formula C17H18F3NO and a molecular weight of 309.33 g/mol. Its IUPAC name is (1S)-4,4,4-trifluoro-1-(4-phenylmethoxyphenyl)butan-1-amine.

Molecular Properties

Compound Name(1S)-4,4,4-trifluoro-1-(4-phenylmethoxyphenyl)butan-1-amine
PubChem CID171230780
Molecular FormulaC17H18F3NO
Molecular Weight309.33 g/mol
Exact Mass309.13
IUPAC Name(1S)-4,4,4-trifluoro-1-(4-phenylmethoxyphenyl)butan-1-amine
SMILESN[C@@H](CCC(F)(F)F)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H18F3NO/c18-17(19,20)11-10-16(21)14-6-8-15(9-7-14)22-12-13-4-2-1-3-5-13/h1-9,16H,10-12,21H2/t16-/m0/s1
InChIKeyKSXBVLZOAAUGPP-INIZCTEOSA-N
XLogP4.61
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-4,4,4-trifluoro-1-(4-phenylmethoxyphenyl)butan-1-amine;hydrochloride
CID 171230781
(1R)-3,3,3-trifluoro-1-(4-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171211177
(1R)-4,4,4-trifluoro-1-(3-phenylmethoxyphenyl)butan-1-amine;hydrochloride
CID 171211275
(1R)-1-(4-phenylmethoxyphenyl)butane-1,4-diamine;hydrochloride
CID 171211160
(1S)-3,3-difluoro-1-(4-phenylmethoxyphenyl)propan-1-amine
CID 171313225
1-(4-phenylmethoxyphenyl)propan-1-amine
CID 16795854
(1R)-1-(4-phenylmethoxyphenyl)hexan-1-amine;hydrochloride
CID 171211172
(1S)-1-(4-phenylmethoxyphenyl)pent-4-en-1-amine;hydrochloride
CID 171230797
(1S)-4,4,4-trifluoro-1-(3-methoxy-4-phenylmethoxyphenyl)butan-1-amine;hydrochloride
CID 171234164
(1R)-4,4,4-trifluoro-1-(3-methoxy-4-phenylmethoxyphenyl)butan-1-amine;hydrochloride
CID 171214534
(1S)-4,4,4-trifluoro-1-(4-phenylphenyl)butan-1-amine
CID 171228019
(3R)-3-amino-2,2-difluoro-3-(4-phenylmethoxyphenyl)propan-1-ol
CID 171243439

Frequently Asked Questions

What is the IUPAC name of (1S)-4,4,4-trifluoro-1-(4-phenylmethoxyphenyl)butan-1-amine?
The IUPAC name of (1S)-4,4,4-trifluoro-1-(4-phenylmethoxyphenyl)butan-1-amine (CID 171230780) is (1S)-4,4,4-trifluoro-1-(4-phenylmethoxyphenyl)butan-1-amine.
What is the SMILES notation for (1S)-4,4,4-trifluoro-1-(4-phenylmethoxyphenyl)butan-1-amine?
The canonical SMILES for (1S)-4,4,4-trifluoro-1-(4-phenylmethoxyphenyl)butan-1-amine is N[C@@H](CCC(F)(F)F)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (1S)-4,4,4-trifluoro-1-(4-phenylmethoxyphenyl)butan-1-amine?
The InChIKey is KSXBVLZOAAUGPP-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18F3NO/c18-17(19,20)11-10-16(21)14-6-8-15(9-7-14)22-12-13-4-2-1-3-5-13/h1-9,16H,10-12,21H2/t16-/m0/s1.
What are the key properties of (1S)-4,4,4-trifluoro-1-(4-phenylmethoxyphenyl)butan-1-amine?
(1S)-4,4,4-trifluoro-1-(4-phenylmethoxyphenyl)butan-1-amine has a molecular weight of 309.33 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4,4,4-trifluoro-1-(4-phenylmethoxyphenyl)butan-1-amine is sourced from PubChem (CID 171230780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).