1-fluorobutyl 5-amino-4-[2-(difluoromethoxy)phenyl]pentanoate

C16H22F3NO3 — CID 146368484

IUPAC1-fluorobutyl 5-amino-4-[2-(difluoromethoxy)phenyl]pentanoate
SMILESCCCC(F)OC(=O)CCC(CN)c1ccccc1OC(F)F
InChIInChI=1S/C16H22F3NO3/c1-2-5-14(17)23-15(21)9-8-11(10-20)12-6-3-4-7-13(12)22-16(18)19/h3-4,6-7,11,14,16H,2,5,8-10,20H2,1H3
InChIKeyKJLRJPMUMGCHID-UHFFFAOYSA-N
MW333.35 g/mol
LogP3.75
Rot. Bonds10

About 1-fluorobutyl 5-amino-4-[2-(difluoromethoxy)phenyl]pentanoate

1-fluorobutyl 5-amino-4-[2-(difluoromethoxy)phenyl]pentanoate (PubChem CID 146368484) has the molecular formula C16H22F3NO3 and a molecular weight of 333.35 g/mol. Its IUPAC name is 1-fluorobutyl 5-amino-4-[2-(difluoromethoxy)phenyl]pentanoate.

Molecular Properties

Compound Name1-fluorobutyl 5-amino-4-[2-(difluoromethoxy)phenyl]pentanoate
PubChem CID146368484
Molecular FormulaC16H22F3NO3
Molecular Weight333.35 g/mol
Exact Mass333.16
IUPAC Name1-fluorobutyl 5-amino-4-[2-(difluoromethoxy)phenyl]pentanoate
SMILESCCCC(F)OC(=O)CCC(CN)c1ccccc1OC(F)F
InChIInChI=1S/C16H22F3NO3/c1-2-5-14(17)23-15(21)9-8-11(10-20)12-6-3-4-7-13(12)22-16(18)19/h3-4,6-7,11,14,16H,2,5,8-10,20H2,1H3
InChIKeyKJLRJPMUMGCHID-UHFFFAOYSA-N
XLogP3.75
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-fluorobutyl 5-amino-4-[2-(trifluoromethoxy)phenyl]pentanoate
CID 146368383
1-fluorobutyl 5-amino-4-(2-fluorophenyl)pentanoate
CID 146368450
tert-butyl 5-amino-4-[2-(difluoromethoxy)phenyl]pentanoate
CID 142451403
1-fluorobutyl 4-amino-3-(2-ethoxyphenyl)butanoate;hydrochloride
CID 146368517
methyl 4-amino-3-[2-(difluoromethoxy)phenyl]butanoate
CID 66098301
1-fluorobutyl 4-amino-3-pyridin-2-ylbutanoate
CID 146368456
1-fluorobutyl 4-amino-3-(2-fluoro-6-methoxyphenyl)butanoate
CID 146368534
1-fluorobutyl 4-cyano-4-[2-(trifluoromethyl)phenyl]butanoate
CID 146368302
4-amino-4-[2-(difluoromethoxy)phenyl]butanoic acid
CID 117364212
ethyl 2-(butan-2-ylamino)-2-[2-(difluoromethoxy)phenyl]acetate
CID 61023653
(1S)-1-[2-(difluoromethoxy)phenyl]propan-1-ol
CID 78930737
(1S)-1-[2-(difluoromethoxy)phenyl]ethane-1,2-diamine
CID 66517155

Frequently Asked Questions

What is the IUPAC name of 1-fluorobutyl 5-amino-4-[2-(difluoromethoxy)phenyl]pentanoate?
The IUPAC name of 1-fluorobutyl 5-amino-4-[2-(difluoromethoxy)phenyl]pentanoate (CID 146368484) is 1-fluorobutyl 5-amino-4-[2-(difluoromethoxy)phenyl]pentanoate.
What is the SMILES notation for 1-fluorobutyl 5-amino-4-[2-(difluoromethoxy)phenyl]pentanoate?
The canonical SMILES for 1-fluorobutyl 5-amino-4-[2-(difluoromethoxy)phenyl]pentanoate is CCCC(F)OC(=O)CCC(CN)c1ccccc1OC(F)F.
What is the InChIKey of 1-fluorobutyl 5-amino-4-[2-(difluoromethoxy)phenyl]pentanoate?
The InChIKey is KJLRJPMUMGCHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO3/c1-2-5-14(17)23-15(21)9-8-11(10-20)12-6-3-4-7-13(12)22-16(18)19/h3-4,6-7,11,14,16H,2,5,8-10,20H2,1H3.
What are the key properties of 1-fluorobutyl 5-amino-4-[2-(difluoromethoxy)phenyl]pentanoate?
1-fluorobutyl 5-amino-4-[2-(difluoromethoxy)phenyl]pentanoate has a molecular weight of 333.35 g/mol, XLogP of 3.75, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorobutyl 5-amino-4-[2-(difluoromethoxy)phenyl]pentanoate is sourced from PubChem (CID 146368484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).