5-fluoro-2-(hexan-2-ylcarbamoylamino)benzoic acid

C14H19FN2O3 — CID 62198977

IUPAC5-fluoro-2-(hexan-2-ylcarbamoylamino)benzoic acid
SMILESCCCCC(C)NC(=O)Nc1ccc(F)cc1C(=O)O
InChIInChI=1S/C14H19FN2O3/c1-3-4-5-9(2)16-14(20)17-12-7-6-10(15)8-11(12)13(18)19/h6-9H,3-5H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyLFIWKRRXUYPEFZ-UHFFFAOYSA-N
MW282.31 g/mol
LogP3.22
Rot. Bonds6

About 5-fluoro-2-(hexan-2-ylcarbamoylamino)benzoic acid

5-fluoro-2-(hexan-2-ylcarbamoylamino)benzoic acid (PubChem CID 62198977) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is 5-fluoro-2-(hexan-2-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-(hexan-2-ylcarbamoylamino)benzoic acid
PubChem CID62198977
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC Name5-fluoro-2-(hexan-2-ylcarbamoylamino)benzoic acid
SMILESCCCCC(C)NC(=O)Nc1ccc(F)cc1C(=O)O
InChIInChI=1S/C14H19FN2O3/c1-3-4-5-9(2)16-14(20)17-12-7-6-10(15)8-11(12)13(18)19/h6-9H,3-5H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyLFIWKRRXUYPEFZ-UHFFFAOYSA-N
XLogP3.22
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

5-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 61185797
2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-fluorobenzoic acid
CID 82937403
4-fluoro-2-(pentan-2-ylcarbamoylamino)benzoic acid
CID 61183430
2-[(5-amino-2-methylpentanoyl)amino]-5-fluorobenzoic acid
CID 112547816
3-(hexan-2-ylcarbamoylamino)-2-methylbenzoic acid
CID 62947766
5-fluoro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]benzoic acid
CID 61202309
5-fluoro-2-(4-methylpentanoylamino)benzoic acid
CID 28544126
5-[(2-bromo-4-fluorophenyl)carbamoylamino]hexanoic acid
CID 82845882
5-fluoro-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 106283385
2-(butan-2-ylcarbamoylamino)-5-iodobenzoic acid
CID 63111617
2-(dicyclopropylmethylcarbamoylamino)-5-fluorobenzoic acid
CID 61481026
5-[(5-fluoro-2-methylphenyl)carbamoylamino]hexanoic acid
CID 82844997

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(hexan-2-ylcarbamoylamino)benzoic acid?
The IUPAC name of 5-fluoro-2-(hexan-2-ylcarbamoylamino)benzoic acid (CID 62198977) is 5-fluoro-2-(hexan-2-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 5-fluoro-2-(hexan-2-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 5-fluoro-2-(hexan-2-ylcarbamoylamino)benzoic acid is CCCCC(C)NC(=O)Nc1ccc(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-(hexan-2-ylcarbamoylamino)benzoic acid?
The InChIKey is LFIWKRRXUYPEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-3-4-5-9(2)16-14(20)17-12-7-6-10(15)8-11(12)13(18)19/h6-9H,3-5H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 5-fluoro-2-(hexan-2-ylcarbamoylamino)benzoic acid?
5-fluoro-2-(hexan-2-ylcarbamoylamino)benzoic acid has a molecular weight of 282.31 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(hexan-2-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 62198977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).