3-methyl-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butan-1-ol

C16H17F3N2O — CID 67980966

IUPAC3-methyl-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butan-1-ol
SMILESCC(C)CC(O)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C16H17F3N2O/c1-10(2)7-14(22)12-8-20-15(21-9-12)11-3-5-13(6-4-11)16(17,18)19/h3-6,8-10,14,22H,7H2,1-2H3
InChIKeyKAJWUHITQMBQRK-UHFFFAOYSA-N
MW310.32 g/mol
LogP4.24
Rot. Bonds4

About 3-methyl-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butan-1-ol

3-methyl-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butan-1-ol (PubChem CID 67980966) has the molecular formula C16H17F3N2O and a molecular weight of 310.32 g/mol. Its IUPAC name is 3-methyl-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butan-1-ol.

Molecular Properties

Compound Name3-methyl-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butan-1-ol
PubChem CID67980966
Molecular FormulaC16H17F3N2O
Molecular Weight310.32 g/mol
Exact Mass310.13
IUPAC Name3-methyl-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butan-1-ol
SMILESCC(C)CC(O)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C16H17F3N2O/c1-10(2)7-14(22)12-8-20-15(21-9-12)11-3-5-13(6-4-11)16(17,18)19/h3-6,8-10,14,22H,7H2,1-2H3
InChIKeyKAJWUHITQMBQRK-UHFFFAOYSA-N
XLogP4.24
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-1-ol
CID 67342546
1-(2,5-dimethylhexan-3-yl)-4-(trifluoromethyl)benzene
CID 144748476
(1S)-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptan-1-ol
CID 67344061
2-[4-(trifluoromethyl)phenyl]pyrimidine
CID 15486309
(1S,3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]pent-4-en-1-ol
CID 132560145
6-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyridine-3-carboxylic acid
CID 67981033
2-[4-(trifluoromethyl)phenyl]-1,3,5-triazine
CID 154214481
1-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-1-ol
CID 59729414
(1R)-1-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 10192650
(2S)-2-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 52939724
2-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-4-methylpentan-1-ol
CID 61247016
4-methyl-2-[2-(6-methyl-3-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pentanoic acid
CID 59161723

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butan-1-ol?
The IUPAC name of 3-methyl-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butan-1-ol (CID 67980966) is 3-methyl-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butan-1-ol.
What is the SMILES notation for 3-methyl-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butan-1-ol?
The canonical SMILES for 3-methyl-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butan-1-ol is CC(C)CC(O)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1.
What is the InChIKey of 3-methyl-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butan-1-ol?
The InChIKey is KAJWUHITQMBQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O/c1-10(2)7-14(22)12-8-20-15(21-9-12)11-3-5-13(6-4-11)16(17,18)19/h3-6,8-10,14,22H,7H2,1-2H3.
What are the key properties of 3-methyl-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butan-1-ol?
3-methyl-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butan-1-ol has a molecular weight of 310.32 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butan-1-ol is sourced from PubChem (CID 67980966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).