(2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-1-phosphanylpentan-2-amine

C19H22F4NPS — CID 141196809

IUPAC(2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-1-phosphanylpentan-2-amine
SMILESC[C@](N)(CP)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1F
InChIInChI=1S/C19H22F4NPS/c1-18(24,12-25)9-3-4-13-7-8-16(11-17(13)20)26-15-6-2-5-14(10-15)19(21,22)23/h2,5-8,10-11H,3-4,9,12,24-25H2,1H3/t18-/m1/s1
InChIKeyHHGXBZFJLSWKHR-GOSISDBHSA-N
MW403.43 g/mol
LogP5.91
Rot. Bonds7

About (2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-1-phosphanylpentan-2-amine

(2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-1-phosphanylpentan-2-amine (PubChem CID 141196809) has the molecular formula C19H22F4NPS and a molecular weight of 403.43 g/mol. Its IUPAC name is (2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-1-phosphanylpentan-2-amine.

Molecular Properties

Compound Name(2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-1-phosphanylpentan-2-amine
PubChem CID141196809
Molecular FormulaC19H22F4NPS
Molecular Weight403.43 g/mol
Exact Mass403.11
IUPAC Name(2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-1-phosphanylpentan-2-amine
SMILESC[C@](N)(CP)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1F
InChIInChI=1S/C19H22F4NPS/c1-18(24,12-25)9-3-4-13-7-8-16(11-17(13)20)26-15-6-2-5-14(10-15)19(21,22)23/h2,5-8,10-11H,3-4,9,12,24-25H2,1H3/t18-/m1/s1
InChIKeyHHGXBZFJLSWKHR-GOSISDBHSA-N
XLogP5.91
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.43
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-1-phosphanylpentan-2-amine
CID 141196798
(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride
CID 67106091
2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol;hydrochloride
CID 68588401
tert-butyl N-[1-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4-(hydroxymethyl)heptan-4-yl]carbamate
CID 68588132
2-[2-[3-(trifluoromethyl)phenyl]sulfanylphenyl]acetate
CID 6947877
1-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]tetrasulfanyl]benzene
CID 54043851
[(2R)-2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentyl]phosphonic acid
CID 69035628
[3-(trifluoromethyl)phenyl] (1E)-N-aminomethanimidothioate
CID 176900664
2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine
CID 66219357
[(2R)-2-amino-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-2-methylpentyl]phosphonic acid
CID 69006579
2-amino-5-[2-chloro-4-(2,4,5-trifluoro-3-methylphenyl)sulfanylphenyl]-2-methylpentan-1-ol
CID 87271001
4-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methylbutan-2-amine
CID 83808880

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-1-phosphanylpentan-2-amine?
The IUPAC name of (2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-1-phosphanylpentan-2-amine (CID 141196809) is (2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-1-phosphanylpentan-2-amine.
What is the SMILES notation for (2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-1-phosphanylpentan-2-amine?
The canonical SMILES for (2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-1-phosphanylpentan-2-amine is C[C@](N)(CP)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1F.
What is the InChIKey of (2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-1-phosphanylpentan-2-amine?
The InChIKey is HHGXBZFJLSWKHR-GOSISDBHSA-N. The full InChI is InChI=1S/C19H22F4NPS/c1-18(24,12-25)9-3-4-13-7-8-16(11-17(13)20)26-15-6-2-5-14(10-15)19(21,22)23/h2,5-8,10-11H,3-4,9,12,24-25H2,1H3/t18-/m1/s1.
What are the key properties of (2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-1-phosphanylpentan-2-amine?
(2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-1-phosphanylpentan-2-amine has a molecular weight of 403.43 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-1-phosphanylpentan-2-amine is sourced from PubChem (CID 141196809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).