N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine

C19H13ClF9N5 — CID 58966457

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
SMILESCn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc(C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C19H13ClF9N5/c1-33-31-16(30-32-33)34(9-11-6-12(17(21,22)23)2-3-15(11)20)8-10-4-13(18(24,25)26)7-14(5-10)19(27,28)29/h2-7H,8-9H2,1H3
InChIKeyWQXHJNSICWXAHJ-UHFFFAOYSA-N
MW517.78 g/mol
LogP6.13
Rot. Bonds5

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (PubChem CID 58966457) has the molecular formula C19H13ClF9N5 and a molecular weight of 517.78 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
PubChem CID58966457
Molecular FormulaC19H13ClF9N5
Molecular Weight517.78 g/mol
Exact Mass517.07
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
SMILESCn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc(C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C19H13ClF9N5/c1-33-31-16(30-32-33)34(9-11-6-12(17(21,22)23)2-3-15(11)20)8-10-4-13(18(24,25)26)7-14(5-10)19(27,28)29/h2-7H,8-9H2,1H3
InChIKeyWQXHJNSICWXAHJ-UHFFFAOYSA-N
XLogP6.13
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.78
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (CID 58966457) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is Cn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc(C(F)(F)F)ccc2Cl)n1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The InChIKey is WQXHJNSICWXAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF9N5/c1-33-31-16(30-32-33)34(9-11-6-12(17(21,22)23)2-3-15(11)20)8-10-4-13(18(24,25)26)7-14(5-10)19(27,28)29/h2-7H,8-9H2,1H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine has a molecular weight of 517.78 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is sourced from PubChem (CID 58966457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).