2-chloro-5-fluoro-4-[(3-methylbutylamino)methyl]phenol

C12H17ClFNO — CID 142099002

IUPAC2-chloro-5-fluoro-4-[(3-methylbutylamino)methyl]phenol
SMILESCC(C)CCNCc1cc(Cl)c(O)cc1F
InChIInChI=1S/C12H17ClFNO/c1-8(2)3-4-15-7-9-5-10(13)12(16)6-11(9)14/h5-6,8,15-16H,3-4,7H2,1-2H3
InChIKeyXVPHYDFAUHXHKS-UHFFFAOYSA-N
MW245.72 g/mol
LogP3.32
Rot. Bonds5

About 2-chloro-5-fluoro-4-[(3-methylbutylamino)methyl]phenol

2-chloro-5-fluoro-4-[(3-methylbutylamino)methyl]phenol (PubChem CID 142099002) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is 2-chloro-5-fluoro-4-[(3-methylbutylamino)methyl]phenol.

Molecular Properties

Compound Name2-chloro-5-fluoro-4-[(3-methylbutylamino)methyl]phenol
PubChem CID142099002
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC Name2-chloro-5-fluoro-4-[(3-methylbutylamino)methyl]phenol
SMILESCC(C)CCNCc1cc(Cl)c(O)cc1F
InChIInChI=1S/C12H17ClFNO/c1-8(2)3-4-15-7-9-5-10(13)12(16)6-11(9)14/h5-6,8,15-16H,3-4,7H2,1-2H3
InChIKeyXVPHYDFAUHXHKS-UHFFFAOYSA-N
XLogP3.32
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.72
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-4-[(3-methylbutylamino)methyl]phenol?
The IUPAC name of 2-chloro-5-fluoro-4-[(3-methylbutylamino)methyl]phenol (CID 142099002) is 2-chloro-5-fluoro-4-[(3-methylbutylamino)methyl]phenol.
What is the SMILES notation for 2-chloro-5-fluoro-4-[(3-methylbutylamino)methyl]phenol?
The canonical SMILES for 2-chloro-5-fluoro-4-[(3-methylbutylamino)methyl]phenol is CC(C)CCNCc1cc(Cl)c(O)cc1F.
What is the InChIKey of 2-chloro-5-fluoro-4-[(3-methylbutylamino)methyl]phenol?
The InChIKey is XVPHYDFAUHXHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO/c1-8(2)3-4-15-7-9-5-10(13)12(16)6-11(9)14/h5-6,8,15-16H,3-4,7H2,1-2H3.
What are the key properties of 2-chloro-5-fluoro-4-[(3-methylbutylamino)methyl]phenol?
2-chloro-5-fluoro-4-[(3-methylbutylamino)methyl]phenol has a molecular weight of 245.72 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-4-[(3-methylbutylamino)methyl]phenol is sourced from PubChem (CID 142099002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).