N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyltriazol-4-amine

C13H12F6N4 — CID 167943879

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyltriazol-4-amine
SMILESCCn1cc(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1
InChIInChI=1S/C13H12F6N4/c1-2-23-7-11(21-22-23)20-6-8-3-9(12(14,15)16)5-10(4-8)13(17,18)19/h3-5,7,20H,2,6H2,1H3
InChIKeyXKAFUWRSYOFCRC-UHFFFAOYSA-N
MW338.26 g/mol
LogP3.95
Rot. Bonds4

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyltriazol-4-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyltriazol-4-amine (PubChem CID 167943879) has the molecular formula C13H12F6N4 and a molecular weight of 338.26 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyltriazol-4-amine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyltriazol-4-amine
PubChem CID167943879
Molecular FormulaC13H12F6N4
Molecular Weight338.26 g/mol
Exact Mass338.10
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyltriazol-4-amine
SMILESCCn1cc(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1
InChIInChI=1S/C13H12F6N4/c1-2-23-7-11(21-22-23)20-6-8-3-9(12(14,15)16)5-10(4-8)13(17,18)19/h3-5,7,20H,2,6H2,1H3
InChIKeyXKAFUWRSYOFCRC-UHFFFAOYSA-N
XLogP3.95
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-N,4-N,6-N-tris[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine
CID 162538922
2,5-bis[[3,5-bis(trifluoromethyl)phenyl]methylamino]cyclohexa-2,5-diene-1,4-dione
CID 130476118
N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-methylpyrazol-3-amine
CID 165343641
6-chloro-N-[(4-ethylphenyl)methyl]-4-(trifluoromethyl)pyridin-2-amine
CID 106900562
4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]benzoic acid
CID 175134386
2-[3,5-bis(trifluoromethyl)phenyl]ethyl-diethyl-methoxysilane
CID 90172147
6-[(4-methoxyphenyl)methylamino]-4-(trifluoromethyl)pyridine-2-carbonitrile
CID 174777830
N-[[4-(dimethylamino)-2-(trifluoromethyl)phenyl]methyl]-1-(methoxymethyl)triazol-4-amine
CID 167839387
6-N-[(4-methylphenyl)methyl]-4-(trifluoromethyl)pyridine-2,6-diamine
CID 102717360
1-ethyl-3,5-bis(trifluoromethyl)benzene;methanamine
CID 142869600
6-N-(furan-3-ylmethyl)-2-N-propyl-4-(trifluoromethyl)pyridine-2,6-diamine
CID 102719417
1-(2-ethyl-2-methylbutyl)-3,5-bis(trifluoromethyl)benzene
CID 134492440

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyltriazol-4-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyltriazol-4-amine (CID 167943879) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyltriazol-4-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyltriazol-4-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyltriazol-4-amine is CCn1cc(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyltriazol-4-amine?
The InChIKey is XKAFUWRSYOFCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F6N4/c1-2-23-7-11(21-22-23)20-6-8-3-9(12(14,15)16)5-10(4-8)13(17,18)19/h3-5,7,20H,2,6H2,1H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyltriazol-4-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyltriazol-4-amine has a molecular weight of 338.26 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyltriazol-4-amine is sourced from PubChem (CID 167943879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).