4-[(2,4,5-trichloroanilino)methyl]phenol

C13H10Cl3NO — CID 28536282

IUPAC4-[(2,4,5-trichloroanilino)methyl]phenol
SMILESOc1ccc(CNc2cc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C13H10Cl3NO/c14-10-5-12(16)13(6-11(10)15)17-7-8-1-3-9(18)4-2-8/h1-6,17-18H,7H2
InChIKeyHGEZOFQGSDLPEV-UHFFFAOYSA-N
MW302.59 g/mol
LogP4.96
Rot. Bonds3

About 4-[(2,4,5-trichloroanilino)methyl]phenol

4-[(2,4,5-trichloroanilino)methyl]phenol (PubChem CID 28536282) has the molecular formula C13H10Cl3NO and a molecular weight of 302.59 g/mol. Its IUPAC name is 4-[(2,4,5-trichloroanilino)methyl]phenol.

Molecular Properties

Compound Name4-[(2,4,5-trichloroanilino)methyl]phenol
PubChem CID28536282
Molecular FormulaC13H10Cl3NO
Molecular Weight302.59 g/mol
Exact Mass300.98
IUPAC Name4-[(2,4,5-trichloroanilino)methyl]phenol
SMILESOc1ccc(CNc2cc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C13H10Cl3NO/c14-10-5-12(16)13(6-11(10)15)17-7-8-1-3-9(18)4-2-8/h1-6,17-18H,7H2
InChIKeyHGEZOFQGSDLPEV-UHFFFAOYSA-N
XLogP4.96
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.59
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[(2,4,5-trichloroanilino)methyl]phenol
CID 63419363
4-[(5-chloro-2-fluoroanilino)methyl]phenol
CID 43438420
2,4,5-trichloro-N-[(3,5-dimethylphenyl)methyl]aniline
CID 63419324
[4-[(2,5-dichloro-4-methylanilino)methyl]phenyl]methanol
CID 115969675
2,4,5-trichloro-N-(furan-3-ylmethyl)aniline
CID 63203660
N-[4-chloro-3-[(4-hydroxyphenyl)methylamino]phenyl]propanamide
CID 43679042
2,5-dichloro-N-[(4-fluorophenyl)methyl]-4-methylaniline
CID 113445808
N-[(4-tert-butylphenyl)methyl]-2,5-dichloro-4-methylaniline
CID 104726041
2,4,5-trichloro-N-(isoquinolin-6-ylmethyl)aniline
CID 107037484
4-[(2,5-dichloro-4-methylanilino)methyl]benzoic acid
CID 104726007
4-[(5-chloro-2-nitroanilino)methyl]phenol
CID 43685982
2,4,5-trichloro-N-[(3-methoxyphenyl)methyl]aniline
CID 29266547

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4,5-trichloroanilino)methyl]phenol?
The IUPAC name of 4-[(2,4,5-trichloroanilino)methyl]phenol (CID 28536282) is 4-[(2,4,5-trichloroanilino)methyl]phenol.
What is the SMILES notation for 4-[(2,4,5-trichloroanilino)methyl]phenol?
The canonical SMILES for 4-[(2,4,5-trichloroanilino)methyl]phenol is Oc1ccc(CNc2cc(Cl)c(Cl)cc2Cl)cc1.
What is the InChIKey of 4-[(2,4,5-trichloroanilino)methyl]phenol?
The InChIKey is HGEZOFQGSDLPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl3NO/c14-10-5-12(16)13(6-11(10)15)17-7-8-1-3-9(18)4-2-8/h1-6,17-18H,7H2.
What are the key properties of 4-[(2,4,5-trichloroanilino)methyl]phenol?
4-[(2,4,5-trichloroanilino)methyl]phenol has a molecular weight of 302.59 g/mol, XLogP of 4.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4,5-trichloroanilino)methyl]phenol is sourced from PubChem (CID 28536282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).