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

C19H22ClF3NPS — CID 141196798

IUPAC(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-1-phosphanylpentan-2-amine
SMILESC[C@](N)(CP)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C19H22ClF3NPS/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
InChIKeyXKWYBFOHNGYGCE-GOSISDBHSA-N
MW419.88 g/mol
LogP6.43
Rot. Bonds7

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

(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-1-phosphanylpentan-2-amine (PubChem CID 141196798) has the molecular formula C19H22ClF3NPS and a molecular weight of 419.88 g/mol. Its IUPAC name is (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-1-phosphanylpentan-2-amine.

Molecular Properties

Compound Name(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-1-phosphanylpentan-2-amine
PubChem CID141196798
Molecular FormulaC19H22ClF3NPS
Molecular Weight419.88 g/mol
Exact Mass419.09
IUPAC Name(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-1-phosphanylpentan-2-amine
SMILESC[C@](N)(CP)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C19H22ClF3NPS/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
InChIKeyXKWYBFOHNGYGCE-GOSISDBHSA-N
XLogP6.43
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.88
LogP ≤ 56.43
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)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride
CID 67106091
(2R)-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-1-phosphanylpentan-2-amine
CID 141196809
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
[(2R)-2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentyl]phosphonic acid
CID 69035628
[(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-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-methylbutan-2-amine
CID 141197585
1-[2-chloro-4-[3-(2-phenylethyl)phenyl]sulfanylphenyl]-3-ethylpentan-3-amine
CID 138744739
(2S,5S)-5-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-2-propan-2-yl-5-prop-2-enyl-2H-pyrazine
CID 59145434
[(3S)-3-amino-3-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]hexyl]phosphonic acid
CID 67287351
[3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1,1-difluoro-2-hydroxy-3-(hydroxymethyl)hexoxy]-hydroxy-oxophosphanium
CID 162621590

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-1-phosphanylpentan-2-amine?
The IUPAC name of (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-1-phosphanylpentan-2-amine (CID 141196798) is (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-1-phosphanylpentan-2-amine.
What is the SMILES notation for (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-1-phosphanylpentan-2-amine?
The canonical SMILES for (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-1-phosphanylpentan-2-amine is C[C@](N)(CP)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl.
What is the InChIKey of (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-1-phosphanylpentan-2-amine?
The InChIKey is XKWYBFOHNGYGCE-GOSISDBHSA-N. The full InChI is InChI=1S/C19H22ClF3NPS/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-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-1-phosphanylpentan-2-amine?
(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-1-phosphanylpentan-2-amine has a molecular weight of 419.88 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-1-phosphanylpentan-2-amine is sourced from PubChem (CID 141196798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).