2-[(4-bromophenyl)methyl]-4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentan-1-ol

C13H12BrF7O — CID 89289925

IUPAC2-[(4-bromophenyl)methyl]-4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentan-1-ol
SMILESOCC(Cc1ccc(Br)cc1)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H12BrF7O/c14-10-3-1-8(2-4-10)5-9(7-22)6-11(15,12(16,17)18)13(19,20)21/h1-4,9,22H,5-7H2
InChIKeyDYVZWJJRNXVZOJ-UHFFFAOYSA-N
MW397.13 g/mol
LogP4.82
Rot. Bonds5

About 2-[(4-bromophenyl)methyl]-4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentan-1-ol

2-[(4-bromophenyl)methyl]-4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentan-1-ol (PubChem CID 89289925) has the molecular formula C13H12BrF7O and a molecular weight of 397.13 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentan-1-ol.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentan-1-ol
PubChem CID89289925
Molecular FormulaC13H12BrF7O
Molecular Weight397.13 g/mol
Exact Mass396.00
IUPAC Name2-[(4-bromophenyl)methyl]-4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentan-1-ol
SMILESOCC(Cc1ccc(Br)cc1)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H12BrF7O/c14-10-3-1-8(2-4-10)5-9(7-22)6-11(15,12(16,17)18)13(19,20)21/h1-4,9,22H,5-7H2
InChIKeyDYVZWJJRNXVZOJ-UHFFFAOYSA-N
XLogP4.82
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.13
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(4-bromophenyl)methyl]hexan-1-ol
CID 66059467
2-benzyl-4,4,4-trifluorobutan-1-ol
CID 121208196
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CID 25146473
2-[(4-bromophenyl)methyl]-5-ethylsulfonylpentan-1-ol
CID 66058632
2-[(4-bromophenyl)methyl]-3-(4-bromothiophen-2-yl)propan-1-ol
CID 66057797
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CID 157153088
2-[(4-bromophenyl)methyl]-3-(3-chloro-2-fluorophenyl)propan-1-ol
CID 102863663
2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butan-1-ol
CID 103184943
2-(4-bromophenyl)-1-fluoroethanol
CID 163366125
2-[(4-bromophenyl)methyl]-4,4,4-trifluorobutanoic acid
CID 79418227
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CID 54153595
2-[(4-bromophenyl)methyl]-3-(cyclopropylmethoxy)propan-1-ol
CID 106931287

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentan-1-ol?
The IUPAC name of 2-[(4-bromophenyl)methyl]-4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentan-1-ol (CID 89289925) is 2-[(4-bromophenyl)methyl]-4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentan-1-ol.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentan-1-ol?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentan-1-ol is OCC(Cc1ccc(Br)cc1)CC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentan-1-ol?
The InChIKey is DYVZWJJRNXVZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF7O/c14-10-3-1-8(2-4-10)5-9(7-22)6-11(15,12(16,17)18)13(19,20)21/h1-4,9,22H,5-7H2.
What are the key properties of 2-[(4-bromophenyl)methyl]-4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentan-1-ol?
2-[(4-bromophenyl)methyl]-4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentan-1-ol has a molecular weight of 397.13 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentan-1-ol is sourced from PubChem (CID 89289925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).