1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine

C14H14ClF3N4 — CID 99833145

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine
SMILESCn1ncnc1CNC1(c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C14H14ClF3N4/c1-22-12(19-8-21-22)7-20-13(4-5-13)10-6-9(14(16,17)18)2-3-11(10)15/h2-3,6,8,20H,4-5,7H2,1H3
InChIKeyQNGISFFWNUZFIU-UHFFFAOYSA-N
MW330.74 g/mol
LogP3.27
Rot. Bonds4

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine

1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine (PubChem CID 99833145) has the molecular formula C14H14ClF3N4 and a molecular weight of 330.74 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine
PubChem CID99833145
Molecular FormulaC14H14ClF3N4
Molecular Weight330.74 g/mol
Exact Mass330.09
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine
SMILESCn1ncnc1CNC1(c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C14H14ClF3N4/c1-22-12(19-8-21-22)7-20-13(4-5-13)10-6-9(14(16,17)18)2-3-11(10)15/h2-3,6,8,20H,4-5,7H2,1H3
InChIKeyQNGISFFWNUZFIU-UHFFFAOYSA-N
XLogP3.27
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.74
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine with MolForge

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Related Compounds

1-(3-chlorophenyl)-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine
CID 75471776
N-[(5-chloro-2-fluorophenyl)methyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 84589428
(1S)-1-(2-chloro-4-fluorophenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 97323162
(1S)-1-(2-chloro-6-fluorophenyl)-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 97794631
1-(3,4-dichlorophenyl)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine
CID 122146842
1-(2-chloro-4-fluorophenyl)-N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine
CID 126818968
(1S)-1-(3-cyclopropylphenyl)-N-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 164630676
(1S)-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(3-cyclopropylphenyl)ethanamine
CID 164641322
N-[(2S)-2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide
CID 138552404
[(2S)-2-amino-2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-cyclopropylcarbamic acid
CID 138732940
[(1S)-2-aminocyclopropyl]-[2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamic acid
CID 138732943
(1R)-1-[4-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-N-methylpropan-1-amine
CID 163958045

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine (CID 99833145) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine is Cn1ncnc1CNC1(c2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine?
The InChIKey is QNGISFFWNUZFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N4/c1-22-12(19-8-21-22)7-20-13(4-5-13)10-6-9(14(16,17)18)2-3-11(10)15/h2-3,6,8,20H,4-5,7H2,1H3.
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine?
1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine has a molecular weight of 330.74 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine is sourced from PubChem (CID 99833145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).