N-[[4-(1H-imidazol-2-ylsulfanyl)-3-(trifluoromethyl)phenyl]methyl]cyclopropanamine

C14H14F3N3S — CID 107783077

IUPACN-[[4-(1H-imidazol-2-ylsulfanyl)-3-(trifluoromethyl)phenyl]methyl]cyclopropanamine
SMILESFC(F)(F)c1cc(CNC2CC2)ccc1Sc1ncc[nH]1
InChIInChI=1S/C14H14F3N3S/c15-14(16,17)11-7-9(8-20-10-2-3-10)1-4-12(11)21-13-18-5-6-19-13/h1,4-7,10,20H,2-3,8H2,(H,18,19)
InChIKeyQXUGPQLLSFAJNO-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.83
Rot. Bonds5

About N-[[4-(1H-imidazol-2-ylsulfanyl)-3-(trifluoromethyl)phenyl]methyl]cyclopropanamine

N-[[4-(1H-imidazol-2-ylsulfanyl)-3-(trifluoromethyl)phenyl]methyl]cyclopropanamine (PubChem CID 107783077) has the molecular formula C14H14F3N3S and a molecular weight of 313.35 g/mol. Its IUPAC name is N-[[4-(1H-imidazol-2-ylsulfanyl)-3-(trifluoromethyl)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-(1H-imidazol-2-ylsulfanyl)-3-(trifluoromethyl)phenyl]methyl]cyclopropanamine
PubChem CID107783077
Molecular FormulaC14H14F3N3S
Molecular Weight313.35 g/mol
Exact Mass313.09
IUPAC NameN-[[4-(1H-imidazol-2-ylsulfanyl)-3-(trifluoromethyl)phenyl]methyl]cyclopropanamine
SMILESFC(F)(F)c1cc(CNC2CC2)ccc1Sc1ncc[nH]1
InChIInChI=1S/C14H14F3N3S/c15-14(16,17)11-7-9(8-20-10-2-3-10)1-4-12(11)21-13-18-5-6-19-13/h1,4-7,10,20H,2-3,8H2,(H,18,19)
InChIKeyQXUGPQLLSFAJNO-UHFFFAOYSA-N
XLogP3.83
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine
CID 114061136
4-[(cyclobutylamino)methyl]-2-(trifluoromethyl)phenol
CID 117219993
1-[4-[(cyclopropylamino)methyl]-2-(trifluoromethyl)phenoxy]propan-2-ol
CID 63319679
N-[[4-phenylmethoxy-3-(trifluoromethyl)phenyl]methyl]cyclopropanamine
CID 63319851
N-[[3-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]cyclopropanamine
CID 55239421
5-[(cyclopentylamino)methyl]-2-(trifluoromethyl)benzoic acid
CID 117221551
cis-(1S,3R)-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]cyclopentane-1-carboxamide
CID 143080621
N-[[3-[4-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]cyclopropanamine
CID 102708741
N-[[4-(trifluoromethyl)phenyl]methyl]cyclopentanamine
CID 4264836
N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropanamine;hydrochloride
CID 166520360
N-[(3-chloro-4-pyridin-4-ylsulfanylphenyl)methyl]cyclopropanamine
CID 81158961
4-[[[4-(trifluoromethyl)cyclohexyl]amino]methyl]benzene-1,2-diol
CID 43434626

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1H-imidazol-2-ylsulfanyl)-3-(trifluoromethyl)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-(1H-imidazol-2-ylsulfanyl)-3-(trifluoromethyl)phenyl]methyl]cyclopropanamine (CID 107783077) is N-[[4-(1H-imidazol-2-ylsulfanyl)-3-(trifluoromethyl)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-(1H-imidazol-2-ylsulfanyl)-3-(trifluoromethyl)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-(1H-imidazol-2-ylsulfanyl)-3-(trifluoromethyl)phenyl]methyl]cyclopropanamine is FC(F)(F)c1cc(CNC2CC2)ccc1Sc1ncc[nH]1.
What is the InChIKey of N-[[4-(1H-imidazol-2-ylsulfanyl)-3-(trifluoromethyl)phenyl]methyl]cyclopropanamine?
The InChIKey is QXUGPQLLSFAJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3S/c15-14(16,17)11-7-9(8-20-10-2-3-10)1-4-12(11)21-13-18-5-6-19-13/h1,4-7,10,20H,2-3,8H2,(H,18,19).
What are the key properties of N-[[4-(1H-imidazol-2-ylsulfanyl)-3-(trifluoromethyl)phenyl]methyl]cyclopropanamine?
N-[[4-(1H-imidazol-2-ylsulfanyl)-3-(trifluoromethyl)phenyl]methyl]cyclopropanamine has a molecular weight of 313.35 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1H-imidazol-2-ylsulfanyl)-3-(trifluoromethyl)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 107783077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).