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

C14H21F2NO — CID 79831410

IUPAC2,6-difluoro-4-[(heptan-2-ylamino)methyl]phenol
SMILESCCCCCC(C)NCc1cc(F)c(O)c(F)c1
InChIInChI=1S/C14H21F2NO/c1-3-4-5-6-10(2)17-9-11-7-12(15)14(18)13(16)8-11/h7-8,10,17-18H,3-6,9H2,1-2H3
InChIKeyCHUPKIROADWVLX-UHFFFAOYSA-N
MW257.32 g/mol
LogP3.73
Rot. Bonds7

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

2,6-difluoro-4-[(heptan-2-ylamino)methyl]phenol (PubChem CID 79831410) has the molecular formula C14H21F2NO and a molecular weight of 257.32 g/mol. Its IUPAC name is 2,6-difluoro-4-[(heptan-2-ylamino)methyl]phenol.

Molecular Properties

Compound Name2,6-difluoro-4-[(heptan-2-ylamino)methyl]phenol
PubChem CID79831410
Molecular FormulaC14H21F2NO
Molecular Weight257.32 g/mol
Exact Mass257.16
IUPAC Name2,6-difluoro-4-[(heptan-2-ylamino)methyl]phenol
SMILESCCCCCC(C)NCc1cc(F)c(O)c(F)c1
InChIInChI=1S/C14H21F2NO/c1-3-4-5-6-10(2)17-9-11-7-12(15)14(18)13(16)8-11/h7-8,10,17-18H,3-6,9H2,1-2H3
InChIKeyCHUPKIROADWVLX-UHFFFAOYSA-N
XLogP3.73
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,6-difluoro-4-[(heptan-2-ylamino)methyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-difluoro-4-[(hexan-2-ylamino)methyl]phenol
CID 79891666
2-fluoro-4-[(heptan-2-ylamino)methyl]phenol
CID 103784673
2,6-difluoro-4-[[[(2R)-4-hydroxybutan-2-yl]amino]methyl]phenol
CID 103854738
2-fluoro-4-[(hexan-2-ylamino)methyl]phenol
CID 115722402
2,6-difluoro-4-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenol
CID 113461577
2,6-difluoro-4-[(octylamino)methyl]phenol
CID 115566997
(2R)-N-benzylheptan-2-amine
CID 14923313
4-[(heptan-2-ylamino)methyl]benzene-1,3-diol
CID 43572707
N-[(3-fluoro-5-nitrophenyl)methyl]heptan-2-amine
CID 112646705
4-[(hexan-2-ylamino)methyl]benzene-1,2-diol
CID 62196921
4-[(heptan-2-ylamino)methyl]benzene-1,2,3-triol
CID 103953106
2,6-difluoro-4-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]phenol
CID 103924370

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[(heptan-2-ylamino)methyl]phenol?
The IUPAC name of 2,6-difluoro-4-[(heptan-2-ylamino)methyl]phenol (CID 79831410) is 2,6-difluoro-4-[(heptan-2-ylamino)methyl]phenol.
What is the SMILES notation for 2,6-difluoro-4-[(heptan-2-ylamino)methyl]phenol?
The canonical SMILES for 2,6-difluoro-4-[(heptan-2-ylamino)methyl]phenol is CCCCCC(C)NCc1cc(F)c(O)c(F)c1.
What is the InChIKey of 2,6-difluoro-4-[(heptan-2-ylamino)methyl]phenol?
The InChIKey is CHUPKIROADWVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NO/c1-3-4-5-6-10(2)17-9-11-7-12(15)14(18)13(16)8-11/h7-8,10,17-18H,3-6,9H2,1-2H3.
What are the key properties of 2,6-difluoro-4-[(heptan-2-ylamino)methyl]phenol?
2,6-difluoro-4-[(heptan-2-ylamino)methyl]phenol has a molecular weight of 257.32 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[(heptan-2-ylamino)methyl]phenol is sourced from PubChem (CID 79831410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).