N-phenylsulfanyl-1-pyrrolidin-2-ylmethanamine;2,2,2-trifluoroacetic acid

C13H17F3N2O2S — CID 143059763

IUPACN-phenylsulfanyl-1-pyrrolidin-2-ylmethanamine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(SNCC2CCCN2)cc1
InChIInChI=1S/C11H16N2S.C2HF3O2/c1-2-6-11(7-3-1)14-13-9-10-5-4-8-12-10;3-2(4,5)1(6)7/h1-3,6-7,10,12-13H,4-5,8-9H2;(H,6,7)
InChIKeyJEYQPSAPRVNFMQ-UHFFFAOYSA-N
MW322.35 g/mol
LogP2.67
Rot. Bonds4

About N-phenylsulfanyl-1-pyrrolidin-2-ylmethanamine;2,2,2-trifluoroacetic acid

N-phenylsulfanyl-1-pyrrolidin-2-ylmethanamine;2,2,2-trifluoroacetic acid (PubChem CID 143059763) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is N-phenylsulfanyl-1-pyrrolidin-2-ylmethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-phenylsulfanyl-1-pyrrolidin-2-ylmethanamine;2,2,2-trifluoroacetic acid
PubChem CID143059763
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC NameN-phenylsulfanyl-1-pyrrolidin-2-ylmethanamine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(SNCC2CCCN2)cc1
InChIInChI=1S/C11H16N2S.C2HF3O2/c1-2-6-11(7-3-1)14-13-9-10-5-4-8-12-10;3-2(4,5)1(6)7/h1-3,6-7,10,12-13H,4-5,8-9H2;(H,6,7)
InChIKeyJEYQPSAPRVNFMQ-UHFFFAOYSA-N
XLogP2.67
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chlorophenyl)sulfanyl-1-pyrrolidin-2-ylmethanamine
CID 130322468
13-oxo-N-[[(2S)-pyrrolidin-2-yl]methyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;2,2,2-trifluoroacetic acid
CID 46217089
pyrrolidin-2-ylmethanol;2,2,2-trifluoroacetic acid
CID 159288961
N-[[(2S)-pyrrolidin-2-yl]methyl]-13-sulfanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;2,2,2-trifluoroacetic acid
CID 46217142
2-(1-benzothiophen-3-yl)-N-[[(2S)-pyrrolidin-2-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 11338227
N-benzyl-2,2,2-trifluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]acetamide
CID 89362918
2,2,2-trifluoro-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride
CID 87470013
phenyl-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 21080202
N-[[(2R)-pyrrolidin-2-yl]methyl]-2-(trifluoromethyl)benzamide;hydrochloride
CID 175666321
2-pyrrolidin-2-yl-1-[2-(trifluoromethyl)phenyl]ethanol
CID 81467198
2-methyl-2-phenyl-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride
CID 119511132
1-phenyl-2-pyrrolidin-2-ylethanone
CID 14176779

Frequently Asked Questions

What is the IUPAC name of N-phenylsulfanyl-1-pyrrolidin-2-ylmethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-phenylsulfanyl-1-pyrrolidin-2-ylmethanamine;2,2,2-trifluoroacetic acid (CID 143059763) is N-phenylsulfanyl-1-pyrrolidin-2-ylmethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-phenylsulfanyl-1-pyrrolidin-2-ylmethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-phenylsulfanyl-1-pyrrolidin-2-ylmethanamine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(SNCC2CCCN2)cc1.
What is the InChIKey of N-phenylsulfanyl-1-pyrrolidin-2-ylmethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is JEYQPSAPRVNFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S.C2HF3O2/c1-2-6-11(7-3-1)14-13-9-10-5-4-8-12-10;3-2(4,5)1(6)7/h1-3,6-7,10,12-13H,4-5,8-9H2;(H,6,7).
What are the key properties of N-phenylsulfanyl-1-pyrrolidin-2-ylmethanamine;2,2,2-trifluoroacetic acid?
N-phenylsulfanyl-1-pyrrolidin-2-ylmethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 322.35 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenylsulfanyl-1-pyrrolidin-2-ylmethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 143059763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).