2,6-difluoro-4-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenol

C11H12F5NO — CID 113461577

IUPAC2,6-difluoro-4-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenol
SMILESCC(CC(F)(F)F)NCc1cc(F)c(O)c(F)c1
InChIInChI=1S/C11H12F5NO/c1-6(4-11(14,15)16)17-5-7-2-8(12)10(18)9(13)3-7/h2-3,6,17-18H,4-5H2,1H3
InChIKeyWVHIZHDWOZRYTM-UHFFFAOYSA-N
MW269.21 g/mol
LogP3.10
Rot. Bonds4

About 2,6-difluoro-4-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenol

2,6-difluoro-4-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenol (PubChem CID 113461577) has the molecular formula C11H12F5NO and a molecular weight of 269.21 g/mol. Its IUPAC name is 2,6-difluoro-4-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenol.

Molecular Properties

Compound Name2,6-difluoro-4-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenol
PubChem CID113461577
Molecular FormulaC11H12F5NO
Molecular Weight269.21 g/mol
Exact Mass269.08
IUPAC Name2,6-difluoro-4-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenol
SMILESCC(CC(F)(F)F)NCc1cc(F)c(O)c(F)c1
InChIInChI=1S/C11H12F5NO/c1-6(4-11(14,15)16)17-5-7-2-8(12)10(18)9(13)3-7/h2-3,6,17-18H,4-5H2,1H3
InChIKeyWVHIZHDWOZRYTM-UHFFFAOYSA-N
XLogP3.10
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-difluoro-4-[[[(2R)-4-hydroxybutan-2-yl]amino]methyl]phenol
CID 103854738
N-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-2-amine
CID 103779657
2,6-difluoro-4-[(hexan-2-ylamino)methyl]phenol
CID 79891666
2,6-difluoro-4-[(heptan-2-ylamino)methyl]phenol
CID 79831410
(2S)-2-[(3,4,5-trifluorophenyl)methylamino]propan-1-ol
CID 94999639
2,6-difluoro-4-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]phenol
CID 103924370
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine
CID 104854712
N-(1,3-benzodioxol-5-ylmethyl)-4,4,4-trifluorobutan-2-amine
CID 103775477
2,6-difluoro-4-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]phenol
CID 81349588
4-[[[(1R)-1-cyclopentylethyl]amino]methyl]-2,6-difluorophenol
CID 81394254
2,6-difluoro-4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]phenol
CID 81406203
4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2,6-difluorophenol
CID 81359778

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenol?
The IUPAC name of 2,6-difluoro-4-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenol (CID 113461577) is 2,6-difluoro-4-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenol.
What is the SMILES notation for 2,6-difluoro-4-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenol?
The canonical SMILES for 2,6-difluoro-4-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenol is CC(CC(F)(F)F)NCc1cc(F)c(O)c(F)c1.
What is the InChIKey of 2,6-difluoro-4-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenol?
The InChIKey is WVHIZHDWOZRYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F5NO/c1-6(4-11(14,15)16)17-5-7-2-8(12)10(18)9(13)3-7/h2-3,6,17-18H,4-5H2,1H3.
What are the key properties of 2,6-difluoro-4-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenol?
2,6-difluoro-4-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenol has a molecular weight of 269.21 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenol is sourced from PubChem (CID 113461577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).