(3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(thian-4-yl)pyrrolidin-3-amine

C17H22F4N2S — CID 11451305

IUPAC(3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(thian-4-yl)pyrrolidin-3-amine
SMILESFc1ccc(CN(C2CCSCC2)[C@H]2CCNC2)c(C(F)(F)F)c1
InChIInChI=1S/C17H22F4N2S/c18-13-2-1-12(16(9-13)17(19,20)21)11-23(15-3-6-22-10-15)14-4-7-24-8-5-14/h1-2,9,14-15,22H,3-8,10-11H2/t15-/m0/s1
InChIKeyYNVTVMSHZJUSSU-HNNXBMFYSA-N
MW362.44 g/mol
LogP3.90
Rot. Bonds4

About (3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(thian-4-yl)pyrrolidin-3-amine

(3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(thian-4-yl)pyrrolidin-3-amine (PubChem CID 11451305) has the molecular formula C17H22F4N2S and a molecular weight of 362.44 g/mol. Its IUPAC name is (3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(thian-4-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(thian-4-yl)pyrrolidin-3-amine
PubChem CID11451305
Molecular FormulaC17H22F4N2S
Molecular Weight362.44 g/mol
Exact Mass362.14
IUPAC Name(3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(thian-4-yl)pyrrolidin-3-amine
SMILESFc1ccc(CN(C2CCSCC2)[C@H]2CCNC2)c(C(F)(F)F)c1
InChIInChI=1S/C17H22F4N2S/c18-13-2-1-12(16(9-13)17(19,20)21)11-23(15-3-6-22-10-15)14-4-7-24-8-5-14/h1-2,9,14-15,22H,3-8,10-11H2/t15-/m0/s1
InChIKeyYNVTVMSHZJUSSU-HNNXBMFYSA-N
XLogP3.90
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(oxan-4-yl)piperidin-3-amine
CID 11417083
(2R,3R)-2,3-dihydroxybutanedioic acid;(3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-propylpyrrolidin-3-amine
CID 69067470
N-[(2,4-difluorophenyl)methyl]-N-methylpyrrolidin-3-amine
CID 63297959
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(2-methoxyethyl)piperidin-4-amine
CID 57428690
N-cyclopentyl-N-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-amine
CID 69171921
(E)-but-2-enedioic acid;(3S)-N-cyclopentyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 69061108
but-2-enedioic acid;(3S)-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-propan-2-ylpyrrolidin-3-amine
CID 69064285
N-[(2-chloro-4-fluorophenyl)methyl]-N-ethylpyrrolidin-3-amine
CID 63300164
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydrotriazolo[4,5-c]pyridine
CID 138472121
(3S)-N-cyclopentyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 69062108
(3S)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothian-4-yl)pyrrolidin-3-amine
CID 11153118
N-cyclopropyl-N-[(2,6-difluorophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120966582

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(thian-4-yl)pyrrolidin-3-amine?
The IUPAC name of (3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(thian-4-yl)pyrrolidin-3-amine (CID 11451305) is (3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(thian-4-yl)pyrrolidin-3-amine.
What is the SMILES notation for (3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(thian-4-yl)pyrrolidin-3-amine?
The canonical SMILES for (3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(thian-4-yl)pyrrolidin-3-amine is Fc1ccc(CN(C2CCSCC2)[C@H]2CCNC2)c(C(F)(F)F)c1.
What is the InChIKey of (3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(thian-4-yl)pyrrolidin-3-amine?
The InChIKey is YNVTVMSHZJUSSU-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22F4N2S/c18-13-2-1-12(16(9-13)17(19,20)21)11-23(15-3-6-22-10-15)14-4-7-24-8-5-14/h1-2,9,14-15,22H,3-8,10-11H2/t15-/m0/s1.
What are the key properties of (3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(thian-4-yl)pyrrolidin-3-amine?
(3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(thian-4-yl)pyrrolidin-3-amine has a molecular weight of 362.44 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(thian-4-yl)pyrrolidin-3-amine is sourced from PubChem (CID 11451305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).