(2R,3S)-3-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol

C18H18F3N5O — CID 135372263

IUPAC(2R,3S)-3-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol
SMILESC[C@@H](O)[C@H](C)n1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C18H18F3N5O/c1-11(12(2)27)26-24-17(23-25-26)15-5-3-4-6-16(15)22-14-9-7-13(8-10-14)18(19,20)21/h3-12,22,27H,1-2H3/t11-,12+/m0/s1
InChIKeyHRSGSARAHKCBQD-NWDGAFQWSA-N
MW377.37 g/mol
LogP4.04
Rot. Bonds5

About (2R,3S)-3-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol

(2R,3S)-3-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol (PubChem CID 135372263) has the molecular formula C18H18F3N5O and a molecular weight of 377.37 g/mol. Its IUPAC name is (2R,3S)-3-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol
PubChem CID135372263
Molecular FormulaC18H18F3N5O
Molecular Weight377.37 g/mol
Exact Mass377.15
IUPAC Name(2R,3S)-3-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol
SMILESC[C@@H](O)[C@H](C)n1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C18H18F3N5O/c1-11(12(2)27)26-24-17(23-25-26)15-5-3-4-6-16(15)22-14-9-7-13(8-10-14)18(19,20)21/h3-12,22,27H,1-2H3/t11-,12+/m0/s1
InChIKeyHRSGSARAHKCBQD-NWDGAFQWSA-N
XLogP4.04
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol?
The IUPAC name of (2R,3S)-3-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol (CID 135372263) is (2R,3S)-3-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol.
What is the SMILES notation for (2R,3S)-3-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol?
The canonical SMILES for (2R,3S)-3-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol is C[C@@H](O)[C@H](C)n1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of (2R,3S)-3-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol?
The InChIKey is HRSGSARAHKCBQD-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H18F3N5O/c1-11(12(2)27)26-24-17(23-25-26)15-5-3-4-6-16(15)22-14-9-7-13(8-10-14)18(19,20)21/h3-12,22,27H,1-2H3/t11-,12+/m0/s1.
What are the key properties of (2R,3S)-3-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol?
(2R,3S)-3-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol has a molecular weight of 377.37 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol is sourced from PubChem (CID 135372263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).