2-[(3-fluoroanilino)methyl]phenol

C13H12FNO — CID 27267422

IUPAC2-[(3-fluoroanilino)methyl]phenol
SMILESOc1ccccc1CNc1cccc(F)c1
InChIInChI=1S/C13H12FNO/c14-11-5-3-6-12(8-11)15-9-10-4-1-2-7-13(10)16/h1-8,15-16H,9H2
InChIKeyTXZZVHZLMUTULX-UHFFFAOYSA-N
MW217.24 g/mol
LogP3.14
Rot. Bonds3

About 2-[(3-fluoroanilino)methyl]phenol

2-[(3-fluoroanilino)methyl]phenol (PubChem CID 27267422) has the molecular formula C13H12FNO and a molecular weight of 217.24 g/mol. Its IUPAC name is 2-[(3-fluoroanilino)methyl]phenol.

Molecular Properties

Compound Name2-[(3-fluoroanilino)methyl]phenol
PubChem CID27267422
Molecular FormulaC13H12FNO
Molecular Weight217.24 g/mol
Exact Mass217.09
IUPAC Name2-[(3-fluoroanilino)methyl]phenol
SMILESOc1ccccc1CNc1cccc(F)c1
InChIInChI=1S/C13H12FNO/c14-11-5-3-6-12(8-11)15-9-10-4-1-2-7-13(10)16/h1-8,15-16H,9H2
InChIKeyTXZZVHZLMUTULX-UHFFFAOYSA-N
XLogP3.14
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.24
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(3-fluoroanilino)methyl]-4-methylphenol
CID 63323256
2-[2-[(3-fluoroanilino)methyl]phenyl]acetic acid
CID 115461455
2-[[4-(3-fluorophenyl)anilino]methyl]phenol
CID 122182740
N-[(2-ethoxyphenyl)methyl]-3-fluoroaniline
CID 23793082
2-[(2-fluoroanilino)methyl]-4-methylphenol;2-[(3-fluoroanilino)methyl]-4-methylphenol;2-[(4-fluoroanilino)methyl]-4-methylphenol
CID 167548987
3-[(2-hydroxyphenyl)methylamino]benzamide
CID 28650539
2-[(4-chloro-3-fluoroanilino)methyl]phenol
CID 4913246
3-fluoro-N-[[2-(2-methoxyethoxy)phenyl]methyl]aniline
CID 39374232
[3-[(2-hydroxyphenyl)methylamino]phenyl]urea
CID 43744546
N'-(3-fluorophenyl)-N-phenylmethanediamine
CID 141068458
N-(2,2-difluoroethyl)-3-fluoroaniline
CID 60922269
2-(3-fluoroanilino)-N-[(2-fluorophenyl)methyl]acetamide
CID 31665741

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoroanilino)methyl]phenol?
The IUPAC name of 2-[(3-fluoroanilino)methyl]phenol (CID 27267422) is 2-[(3-fluoroanilino)methyl]phenol.
What is the SMILES notation for 2-[(3-fluoroanilino)methyl]phenol?
The canonical SMILES for 2-[(3-fluoroanilino)methyl]phenol is Oc1ccccc1CNc1cccc(F)c1.
What is the InChIKey of 2-[(3-fluoroanilino)methyl]phenol?
The InChIKey is TXZZVHZLMUTULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO/c14-11-5-3-6-12(8-11)15-9-10-4-1-2-7-13(10)16/h1-8,15-16H,9H2.
What are the key properties of 2-[(3-fluoroanilino)methyl]phenol?
2-[(3-fluoroanilino)methyl]phenol has a molecular weight of 217.24 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoroanilino)methyl]phenol is sourced from PubChem (CID 27267422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).