N-[(3,5-difluorophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanamine

C13H12F5N3 — CID 122168020

IUPACN-[(3,5-difluorophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanamine
SMILESFc1cc(F)cc(CNCc2ccn(CC(F)(F)F)n2)c1
InChIInChI=1S/C13H12F5N3/c14-10-3-9(4-11(15)5-10)6-19-7-12-1-2-21(20-12)8-13(16,17)18/h1-5,19H,6-8H2
InChIKeyQRFSDPSSXLEWMU-UHFFFAOYSA-N
MW305.25 g/mol
LogP3.01
Rot. Bonds5

About N-[(3,5-difluorophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanamine

N-[(3,5-difluorophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanamine (PubChem CID 122168020) has the molecular formula C13H12F5N3 and a molecular weight of 305.25 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanamine.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanamine
PubChem CID122168020
Molecular FormulaC13H12F5N3
Molecular Weight305.25 g/mol
Exact Mass305.10
IUPAC NameN-[(3,5-difluorophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanamine
SMILESFc1cc(F)cc(CNCc2ccn(CC(F)(F)F)n2)c1
InChIInChI=1S/C13H12F5N3/c14-10-3-9(4-11(15)5-10)6-19-7-12-1-2-21(20-12)8-13(16,17)18/h1-5,19H,6-8H2
InChIKeyQRFSDPSSXLEWMU-UHFFFAOYSA-N
XLogP3.01
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 4362222
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CID 71710904
N-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N'-[4-(trifluoromethyl)phenyl]urea
CID 2807796
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CID 16192840
1-Methyl-3-phenyl-1H-pyrazole
CID 137946
1-benzyl-1H-pyrazol-4-amine
CID 206694
4-(1H-pyrazol-1-ylmethyl)aniline
CID 2764412
1-[2-(1H-pyrazol-1-yl)phenyl]methanamine
CID 7015036
methyl((1-phenyl-1H-pyrazol-4-yl)methyl)amine
CID 7131170
(1-methyl-1H-pyrazol-5-yl)(phenyl)methanamine
CID 43817898
1-Benzyl-1H-pyrazole
CID 3546441

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanamine?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanamine (CID 122168020) is N-[(3,5-difluorophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanamine.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanamine?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanamine is Fc1cc(F)cc(CNCc2ccn(CC(F)(F)F)n2)c1.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanamine?
The InChIKey is QRFSDPSSXLEWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F5N3/c14-10-3-9(4-11(15)5-10)6-19-7-12-1-2-21(20-12)8-13(16,17)18/h1-5,19H,6-8H2.
What are the key properties of N-[(3,5-difluorophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanamine?
N-[(3,5-difluorophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanamine has a molecular weight of 305.25 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanamine is sourced from PubChem (CID 122168020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).