2-[cyclopropylmethyl-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]acetic acid

C14H15F4NO2 — CID 115351288

IUPAC2-[cyclopropylmethyl-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESO=C(O)CN(Cc1cc(F)cc(C(F)(F)F)c1)CC1CC1
InChIInChI=1S/C14H15F4NO2/c15-12-4-10(3-11(5-12)14(16,17)18)7-19(8-13(20)21)6-9-1-2-9/h3-5,9H,1-2,6-8H2,(H,20,21)
InChIKeyXSALQQIZXHBDHW-UHFFFAOYSA-N
MW305.27 g/mol
LogP3.14
Rot. Bonds6

About 2-[cyclopropylmethyl-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]acetic acid

2-[cyclopropylmethyl-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]acetic acid (PubChem CID 115351288) has the molecular formula C14H15F4NO2 and a molecular weight of 305.27 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]acetic acid
PubChem CID115351288
Molecular FormulaC14H15F4NO2
Molecular Weight305.27 g/mol
Exact Mass305.10
IUPAC Name2-[cyclopropylmethyl-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESO=C(O)CN(Cc1cc(F)cc(C(F)(F)F)c1)CC1CC1
InChIInChI=1S/C14H15F4NO2/c15-12-4-10(3-11(5-12)14(16,17)18)7-19(8-13(20)21)6-9-1-2-9/h3-5,9H,1-2,6-8H2,(H,20,21)
InChIKeyXSALQQIZXHBDHW-UHFFFAOYSA-N
XLogP3.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-Benzylaminodiacetic acid
CID 77606
N-benzyl-N-methylglycine
CID 301761
2-((r)-4-(Cyclopropyl(3-(trifluoromethyl)phenyl)methyl)-2-methylpiperazin-1-yl)acetic acid
CID 57682603
2-{[(4-Fluorophenyl)methyl]amino}acetic acid
CID 308230
2-(N-benzyl-2,2,2-trifluoroacetamido)acetic acid
CID 1797327
[Bis-(3,5-bis-trifluoromethylbenzyl)-amino]-acetic acid
CID 89145048
(2-Fluoro-benzylamino)-acetic acid
CID 5005584
(3-Fluoro-benzylamino)-acetic acid
CID 16228556
Glycine, N-ethyl-N-(phenylmethyl)-
CID 19755290
2-[[3-[[Bis(carboxymethyl)amino]methyl]phenyl]methyl-(carboxymethyl)amino]acetic acid
CID 70183422
4-[[3,5-Bis(trifluoromethyl)phenyl]methyl]morpholine-2,6-dione
CID 11163632
2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(carboxymethyl)amino]acetic Acid
CID 11187478

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]acetic acid (CID 115351288) is 2-[cyclopropylmethyl-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]acetic acid is O=C(O)CN(Cc1cc(F)cc(C(F)(F)F)c1)CC1CC1.
What is the InChIKey of 2-[cyclopropylmethyl-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The InChIKey is XSALQQIZXHBDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F4NO2/c15-12-4-10(3-11(5-12)14(16,17)18)7-19(8-13(20)21)6-9-1-2-9/h3-5,9H,1-2,6-8H2,(H,20,21).
What are the key properties of 2-[cyclopropylmethyl-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
2-[cyclopropylmethyl-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]acetic acid has a molecular weight of 305.27 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 115351288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).