(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoroethanamine

C17H20FNO — CID 171214379

IUPAC(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoroethanamine
SMILESCc1cc([C@H](N)CF)cc(C)c1OCc1ccccc1
InChIInChI=1S/C17H20FNO/c1-12-8-15(16(19)10-18)9-13(2)17(12)20-11-14-6-4-3-5-7-14/h3-9,16H,10-11,19H2,1-2H3/t16-/m1/s1
InChIKeyYRPWJHDLUCUIES-MRXNPFEDSA-N
MW273.35 g/mol
LogP3.85
Rot. Bonds5

About (1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoroethanamine

(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoroethanamine (PubChem CID 171214379) has the molecular formula C17H20FNO and a molecular weight of 273.35 g/mol. Its IUPAC name is (1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoroethanamine.

Molecular Properties

Compound Name(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoroethanamine
PubChem CID171214379
Molecular FormulaC17H20FNO
Molecular Weight273.35 g/mol
Exact Mass273.15
IUPAC Name(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoroethanamine
SMILESCc1cc([C@H](N)CF)cc(C)c1OCc1ccccc1
InChIInChI=1S/C17H20FNO/c1-12-8-15(16(19)10-18)9-13(2)17(12)20-11-14-6-4-3-5-7-14/h3-9,16H,10-11,19H2,1-2H3/t16-/m1/s1
InChIKeyYRPWJHDLUCUIES-MRXNPFEDSA-N
XLogP3.85
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethane-1,2-diamine
CID 171214381
(1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171234012
(1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-difluoroethanamine
CID 171244432
(3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)propan-1-ol;hydrochloride
CID 171234069
(4S)-4-amino-4-(3,5-dimethyl-4-phenylmethoxyphenyl)butan-1-ol;hydrochloride
CID 171234071
1,3-dimethyl-2-phenylmethoxy-5-propan-2-ylbenzene
CID 59709239
(1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171312680
1-(3-fluoro-5-methyl-4-phenylmethoxyphenyl)ethanamine
CID 117402181
(S)-cyclobutyl-(3,5-dimethyl-4-phenylmethoxyphenyl)methanamine;hydrochloride
CID 171234044
ethyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171251177
3-(3,5-dimethyl-4-phenylmethoxyphenyl)butanal
CID 117453947
2-(3,5-dimethyl-4-phenylmethoxyphenyl)propanoic acid
CID 117457924

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoroethanamine?
The IUPAC name of (1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoroethanamine (CID 171214379) is (1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoroethanamine.
What is the SMILES notation for (1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoroethanamine?
The canonical SMILES for (1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoroethanamine is Cc1cc([C@H](N)CF)cc(C)c1OCc1ccccc1.
What is the InChIKey of (1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoroethanamine?
The InChIKey is YRPWJHDLUCUIES-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H20FNO/c1-12-8-15(16(19)10-18)9-13(2)17(12)20-11-14-6-4-3-5-7-14/h3-9,16H,10-11,19H2,1-2H3/t16-/m1/s1.
What are the key properties of (1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoroethanamine?
(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoroethanamine has a molecular weight of 273.35 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoroethanamine is sourced from PubChem (CID 171214379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).