2-[(2,5-difluoroanilino)methyl]-3-methylbutan-1-ol

C12H17F2NO — CID 115251833

IUPAC2-[(2,5-difluoroanilino)methyl]-3-methylbutan-1-ol
SMILESCC(C)C(CO)CNc1cc(F)ccc1F
InChIInChI=1S/C12H17F2NO/c1-8(2)9(7-16)6-15-12-5-10(13)3-4-11(12)14/h3-5,8-9,15-16H,6-7H2,1-2H3
InChIKeyVAYMVMSPEDLKFY-UHFFFAOYSA-N
MW229.27 g/mol
LogP2.64
Rot. Bonds5

About 2-[(2,5-difluoroanilino)methyl]-3-methylbutan-1-ol

2-[(2,5-difluoroanilino)methyl]-3-methylbutan-1-ol (PubChem CID 115251833) has the molecular formula C12H17F2NO and a molecular weight of 229.27 g/mol. Its IUPAC name is 2-[(2,5-difluoroanilino)methyl]-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-[(2,5-difluoroanilino)methyl]-3-methylbutan-1-ol
PubChem CID115251833
Molecular FormulaC12H17F2NO
Molecular Weight229.27 g/mol
Exact Mass229.13
IUPAC Name2-[(2,5-difluoroanilino)methyl]-3-methylbutan-1-ol
SMILESCC(C)C(CO)CNc1cc(F)ccc1F
InChIInChI=1S/C12H17F2NO/c1-8(2)9(7-16)6-15-12-5-10(13)3-4-11(12)14/h3-5,8-9,15-16H,6-7H2,1-2H3
InChIKeyVAYMVMSPEDLKFY-UHFFFAOYSA-N
XLogP2.64
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,5-difluoroanilino)-2-methylpropanenitrile
CID 43367507
methyl 2-[(2,5-difluoroanilino)methyl]-3-methylbutanoate
CID 115253297
2,5-difluoro-N-(3-methylbutan-2-yl)aniline
CID 43192572
N-(2,5-difluorophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 115206228
[4-[(2,5-difluoroanilino)methyl]phenyl]methanol
CID 110006440
3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorobenzoic acid
CID 107441688
3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorobenzamide
CID 107441566
2-amino-3-(2,5-difluoroanilino)propanamide
CID 103232837
2-amino-3-(2,5-difluoroanilino)propanoic acid
CID 103232824
1-(4-chlorophenyl)-2-(2,5-difluoroanilino)ethanol
CID 60897122
1-(2,5-difluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111452639
2-[[(3-fluorophenyl)methylamino]methyl]-3-methylbutan-1-ol
CID 115252092

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluoroanilino)methyl]-3-methylbutan-1-ol?
The IUPAC name of 2-[(2,5-difluoroanilino)methyl]-3-methylbutan-1-ol (CID 115251833) is 2-[(2,5-difluoroanilino)methyl]-3-methylbutan-1-ol.
What is the SMILES notation for 2-[(2,5-difluoroanilino)methyl]-3-methylbutan-1-ol?
The canonical SMILES for 2-[(2,5-difluoroanilino)methyl]-3-methylbutan-1-ol is CC(C)C(CO)CNc1cc(F)ccc1F.
What is the InChIKey of 2-[(2,5-difluoroanilino)methyl]-3-methylbutan-1-ol?
The InChIKey is VAYMVMSPEDLKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO/c1-8(2)9(7-16)6-15-12-5-10(13)3-4-11(12)14/h3-5,8-9,15-16H,6-7H2,1-2H3.
What are the key properties of 2-[(2,5-difluoroanilino)methyl]-3-methylbutan-1-ol?
2-[(2,5-difluoroanilino)methyl]-3-methylbutan-1-ol has a molecular weight of 229.27 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluoroanilino)methyl]-3-methylbutan-1-ol is sourced from PubChem (CID 115251833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).