2-[3-(1-aminopropyl)-5-chlorophenyl]propan-2-ol;fluoro formate

C13H19ClFNO3 — CID 144557116

IUPAC2-[3-(1-aminopropyl)-5-chlorophenyl]propan-2-ol;fluoro formate
SMILESCCC(N)c1cc(Cl)cc(C(C)(C)O)c1.O=COF
InChIInChI=1S/C12H18ClNO.CHFO2/c1-4-11(14)8-5-9(12(2,3)15)7-10(13)6-8;2-4-1-3/h5-7,11,15H,4,14H2,1-3H3;1H
InChIKeyGDMNCCTXXSQQHP-UHFFFAOYSA-N
MW291.75 g/mol
LogP3.02
Rot. Bonds4

About 2-[3-(1-aminopropyl)-5-chlorophenyl]propan-2-ol;fluoro formate

2-[3-(1-aminopropyl)-5-chlorophenyl]propan-2-ol;fluoro formate (PubChem CID 144557116) has the molecular formula C13H19ClFNO3 and a molecular weight of 291.75 g/mol. Its IUPAC name is 2-[3-(1-aminopropyl)-5-chlorophenyl]propan-2-ol;fluoro formate.

Molecular Properties

Compound Name2-[3-(1-aminopropyl)-5-chlorophenyl]propan-2-ol;fluoro formate
PubChem CID144557116
Molecular FormulaC13H19ClFNO3
Molecular Weight291.75 g/mol
Exact Mass291.10
IUPAC Name2-[3-(1-aminopropyl)-5-chlorophenyl]propan-2-ol;fluoro formate
SMILESCCC(N)c1cc(Cl)cc(C(C)(C)O)c1.O=COF
InChIInChI=1S/C12H18ClNO.CHFO2/c1-4-11(14)8-5-9(12(2,3)15)7-10(13)6-8;2-4-1-3/h5-7,11,15H,4,14H2,1-3H3;1H
InChIKeyGDMNCCTXXSQQHP-UHFFFAOYSA-N
XLogP3.02
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.75
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-3-amino-3-[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]propanoate;hydrochloride
CID 140633514
1-(3-chloro-5-ethoxyphenyl)propan-1-amine
CID 155798164
(2S)-2-amino-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanol
CID 66514953
(2R)-2-amino-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanol
CID 66514954
(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]butan-1-amine
CID 170896665
(2R)-2-amino-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 171234964
1-[3,5-bis(trifluoromethyl)phenyl]propan-1-amine
CID 18543623
(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine
CID 171234941
(3R)-3-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]propanoic acid
CID 124514915
(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171234933
2-(3-chloro-5-fluorophenyl)propan-2-ol
CID 84661761
(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine
CID 171215302

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-aminopropyl)-5-chlorophenyl]propan-2-ol;fluoro formate?
The IUPAC name of 2-[3-(1-aminopropyl)-5-chlorophenyl]propan-2-ol;fluoro formate (CID 144557116) is 2-[3-(1-aminopropyl)-5-chlorophenyl]propan-2-ol;fluoro formate.
What is the SMILES notation for 2-[3-(1-aminopropyl)-5-chlorophenyl]propan-2-ol;fluoro formate?
The canonical SMILES for 2-[3-(1-aminopropyl)-5-chlorophenyl]propan-2-ol;fluoro formate is CCC(N)c1cc(Cl)cc(C(C)(C)O)c1.O=COF.
What is the InChIKey of 2-[3-(1-aminopropyl)-5-chlorophenyl]propan-2-ol;fluoro formate?
The InChIKey is GDMNCCTXXSQQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO.CHFO2/c1-4-11(14)8-5-9(12(2,3)15)7-10(13)6-8;2-4-1-3/h5-7,11,15H,4,14H2,1-3H3;1H.
What are the key properties of 2-[3-(1-aminopropyl)-5-chlorophenyl]propan-2-ol;fluoro formate?
2-[3-(1-aminopropyl)-5-chlorophenyl]propan-2-ol;fluoro formate has a molecular weight of 291.75 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-aminopropyl)-5-chlorophenyl]propan-2-ol;fluoro formate is sourced from PubChem (CID 144557116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).