4-[(1-ethylcyclobutyl)methylamino]-3-fluorobenzoic acid

C14H18FNO2 — CID 114109711

IUPAC4-[(1-ethylcyclobutyl)methylamino]-3-fluorobenzoic acid
SMILESCCC1(CNc2ccc(C(=O)O)cc2F)CCC1
InChIInChI=1S/C14H18FNO2/c1-2-14(6-3-7-14)9-16-12-5-4-10(13(17)18)8-11(12)15/h4-5,8,16H,2-3,6-7,9H2,1H3,(H,17,18)
InChIKeyKVPMCLAUDPBOMU-UHFFFAOYSA-N
MW251.30 g/mol
LogP3.52
Rot. Bonds5

About 4-[(1-ethylcyclobutyl)methylamino]-3-fluorobenzoic acid

4-[(1-ethylcyclobutyl)methylamino]-3-fluorobenzoic acid (PubChem CID 114109711) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 4-[(1-ethylcyclobutyl)methylamino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(1-ethylcyclobutyl)methylamino]-3-fluorobenzoic acid
PubChem CID114109711
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name4-[(1-ethylcyclobutyl)methylamino]-3-fluorobenzoic acid
SMILESCCC1(CNc2ccc(C(=O)O)cc2F)CCC1
InChIInChI=1S/C14H18FNO2/c1-2-14(6-3-7-14)9-16-12-5-4-10(13(17)18)8-11(12)15/h4-5,8,16H,2-3,6-7,9H2,1H3,(H,17,18)
InChIKeyKVPMCLAUDPBOMU-UHFFFAOYSA-N
XLogP3.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid
CID 103968375
3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzoic acid
CID 63831279
4-(ethylamino)-3-fluorobenzoic acid
CID 62711804
2-amino-5-[(1-ethylcyclopropyl)methylamino]-4-fluorobenzoic acid
CID 114101743
4-amino-3-[(1-ethylcyclobutyl)methylamino]benzamide
CID 114107376
4-[[1-(aminomethyl)cyclopropyl]methylamino]-3-fluorobenzamide
CID 112748882
4-[(1-ethylcyclopentyl)methylamino]-2-fluorobenzoic acid
CID 114126371
4-(benzylamino)-3-fluorobenzoic acid
CID 62711973
N-[(1-ethylcyclopropyl)methyl]-2-fluoro-4-nitroaniline
CID 113251725
3-fluoro-4-[(4-fluorophenyl)methylamino]benzoic acid
CID 62710952
3-fluoro-4-[[2-(1-methoxycyclobutyl)acetyl]amino]benzoic acid
CID 103555628
3-bromo-4-[[1-(2-methylpropyl)cyclopentyl]methylamino]benzoic acid
CID 82790068

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylcyclobutyl)methylamino]-3-fluorobenzoic acid?
The IUPAC name of 4-[(1-ethylcyclobutyl)methylamino]-3-fluorobenzoic acid (CID 114109711) is 4-[(1-ethylcyclobutyl)methylamino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(1-ethylcyclobutyl)methylamino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(1-ethylcyclobutyl)methylamino]-3-fluorobenzoic acid is CCC1(CNc2ccc(C(=O)O)cc2F)CCC1.
What is the InChIKey of 4-[(1-ethylcyclobutyl)methylamino]-3-fluorobenzoic acid?
The InChIKey is KVPMCLAUDPBOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-2-14(6-3-7-14)9-16-12-5-4-10(13(17)18)8-11(12)15/h4-5,8,16H,2-3,6-7,9H2,1H3,(H,17,18).
What are the key properties of 4-[(1-ethylcyclobutyl)methylamino]-3-fluorobenzoic acid?
4-[(1-ethylcyclobutyl)methylamino]-3-fluorobenzoic acid has a molecular weight of 251.30 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylcyclobutyl)methylamino]-3-fluorobenzoic acid is sourced from PubChem (CID 114109711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).