1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol

C18H18F3N5O — CID 135372420

IUPAC1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol
SMILESCCC(O)Cn1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C18H18F3N5O/c1-2-14(27)11-26-24-17(23-25-26)15-5-3-4-6-16(15)22-13-9-7-12(8-10-13)18(19,20)21/h3-10,14,22,27H,2,11H2,1H3
InChIKeyYGCMUSVDPUGDKP-UHFFFAOYSA-N
MW377.37 g/mol
LogP3.87
Rot. Bonds6

About 1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol

1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol (PubChem CID 135372420) has the molecular formula C18H18F3N5O and a molecular weight of 377.37 g/mol. Its IUPAC name is 1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol.

Molecular Properties

Compound Name1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol
PubChem CID135372420
Molecular FormulaC18H18F3N5O
Molecular Weight377.37 g/mol
Exact Mass377.15
IUPAC Name1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol
SMILESCCC(O)Cn1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C18H18F3N5O/c1-2-14(27)11-26-24-17(23-25-26)15-5-3-4-6-16(15)22-13-9-7-12(8-10-13)18(19,20)21/h3-10,14,22,27H,2,11H2,1H3
InChIKeyYGCMUSVDPUGDKP-UHFFFAOYSA-N
XLogP3.87
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol?
The IUPAC name of 1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol (CID 135372420) is 1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol.
What is the SMILES notation for 1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol?
The canonical SMILES for 1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol is CCC(O)Cn1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol?
The InChIKey is YGCMUSVDPUGDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O/c1-2-14(27)11-26-24-17(23-25-26)15-5-3-4-6-16(15)22-13-9-7-12(8-10-13)18(19,20)21/h3-10,14,22,27H,2,11H2,1H3.
What are the key properties of 1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol?
1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol has a molecular weight of 377.37 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol is sourced from PubChem (CID 135372420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).