[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methanol

C18H16F3N3O — CID 71002250

IUPAC[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methanol
SMILESOCc1ccc(-c2ccc3c(nnn3CC3CC3)c2C(F)(F)F)cc1
InChIInChI=1S/C18H16F3N3O/c19-18(20,21)16-14(13-5-3-12(10-25)4-6-13)7-8-15-17(16)22-23-24(15)9-11-1-2-11/h3-8,11,25H,1-2,9-10H2
InChIKeyXAKVGEXDPZSUDG-UHFFFAOYSA-N
MW347.34 g/mol
LogP4.02
Rot. Bonds4

About [4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methanol

[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methanol (PubChem CID 71002250) has the molecular formula C18H16F3N3O and a molecular weight of 347.34 g/mol. Its IUPAC name is [4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methanol
PubChem CID71002250
Molecular FormulaC18H16F3N3O
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methanol
SMILESOCc1ccc(-c2ccc3c(nnn3CC3CC3)c2C(F)(F)F)cc1
InChIInChI=1S/C18H16F3N3O/c19-18(20,21)16-14(13-5-3-12(10-25)4-6-13)7-8-15-17(16)22-23-24(15)9-11-1-2-11/h3-8,11,25H,1-2,9-10H2
InChIKeyXAKVGEXDPZSUDG-UHFFFAOYSA-N
XLogP4.02
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methanol?
The IUPAC name of [4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methanol (CID 71002250) is [4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methanol.
What is the SMILES notation for [4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methanol?
The canonical SMILES for [4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methanol is OCc1ccc(-c2ccc3c(nnn3CC3CC3)c2C(F)(F)F)cc1.
What is the InChIKey of [4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methanol?
The InChIKey is XAKVGEXDPZSUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O/c19-18(20,21)16-14(13-5-3-12(10-25)4-6-13)7-8-15-17(16)22-23-24(15)9-11-1-2-11/h3-8,11,25H,1-2,9-10H2.
What are the key properties of [4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methanol?
[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methanol has a molecular weight of 347.34 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methanol is sourced from PubChem (CID 71002250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).