4-(2-amino-5-chloro-3-fluorophenyl)-2-methylhex-3-en-2-ol

C13H17ClFNO — CID 170742292

IUPAC4-(2-amino-5-chloro-3-fluorophenyl)-2-methylhex-3-en-2-ol
SMILESCCC(=CC(C)(C)O)c1cc(Cl)cc(F)c1N
InChIInChI=1S/C13H17ClFNO/c1-4-8(7-13(2,3)17)10-5-9(14)6-11(15)12(10)16/h5-7,17H,4,16H2,1-3H3
InChIKeyBEXHGTGVLABHMN-UHFFFAOYSA-N
MW257.74 g/mol
LogP3.63
Rot. Bonds3

About 4-(2-amino-5-chloro-3-fluorophenyl)-2-methylhex-3-en-2-ol

4-(2-amino-5-chloro-3-fluorophenyl)-2-methylhex-3-en-2-ol (PubChem CID 170742292) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is 4-(2-amino-5-chloro-3-fluorophenyl)-2-methylhex-3-en-2-ol.

Molecular Properties

Compound Name4-(2-amino-5-chloro-3-fluorophenyl)-2-methylhex-3-en-2-ol
PubChem CID170742292
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name4-(2-amino-5-chloro-3-fluorophenyl)-2-methylhex-3-en-2-ol
SMILESCCC(=CC(C)(C)O)c1cc(Cl)cc(F)c1N
InChIInChI=1S/C13H17ClFNO/c1-4-8(7-13(2,3)17)10-5-9(14)6-11(15)12(10)16/h5-7,17H,4,16H2,1-3H3
InChIKeyBEXHGTGVLABHMN-UHFFFAOYSA-N
XLogP3.63
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Chloro-2-fluoro-6-methylaniline
CID 20543813
4-Chloro-2-ethyl-6-fluoroaniline
CID 20479205
2-Chloro-6-ethyl-4-fluoroaniline
CID 20479384
2-Tert-butyl-4-chloro-6-fluoroaniline
CID 59436675
4-Chloro-2-ethyl-5-fluoroaniline
CID 88990058
4-Chloro-3-fluoro-2,6-bis(prop-1-en-2-yl)aniline
CID 132020007
4-Chloro-5-fluoro-2-prop-1-en-2-ylaniline
CID 137443384
23GB522Dtb
CID 139377701
2-Chloro-4-fluoro-6-prop-1-en-2-ylaniline
CID 146283926
4-Chloro-2-ethyl-3,6-difluoroaniline
CID 167154343
4-Chloro-2-fluoro-6-pentan-2-ylaniline
CID 169661381
4-Chloro-2,3-difluoro-6-methylaniline
CID 169845998

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-chloro-3-fluorophenyl)-2-methylhex-3-en-2-ol?
The IUPAC name of 4-(2-amino-5-chloro-3-fluorophenyl)-2-methylhex-3-en-2-ol (CID 170742292) is 4-(2-amino-5-chloro-3-fluorophenyl)-2-methylhex-3-en-2-ol.
What is the SMILES notation for 4-(2-amino-5-chloro-3-fluorophenyl)-2-methylhex-3-en-2-ol?
The canonical SMILES for 4-(2-amino-5-chloro-3-fluorophenyl)-2-methylhex-3-en-2-ol is CCC(=CC(C)(C)O)c1cc(Cl)cc(F)c1N.
What is the InChIKey of 4-(2-amino-5-chloro-3-fluorophenyl)-2-methylhex-3-en-2-ol?
The InChIKey is BEXHGTGVLABHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-4-8(7-13(2,3)17)10-5-9(14)6-11(15)12(10)16/h5-7,17H,4,16H2,1-3H3.
What are the key properties of 4-(2-amino-5-chloro-3-fluorophenyl)-2-methylhex-3-en-2-ol?
4-(2-amino-5-chloro-3-fluorophenyl)-2-methylhex-3-en-2-ol has a molecular weight of 257.74 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-chloro-3-fluorophenyl)-2-methylhex-3-en-2-ol is sourced from PubChem (CID 170742292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).