(4-ethylphenyl)methanamine;2,2,2-trifluoroacetic acid

C11H14F3NO2 — CID 70207197

IUPAC(4-ethylphenyl)methanamine;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(CN)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H13N.C2HF3O2/c1-2-8-3-5-9(7-10)6-4-8;3-2(4,5)1(6)7/h3-6H,2,7,10H2,1H3;(H,6,7)
InChIKeyKZYCIUSRPGFECK-UHFFFAOYSA-N
MW249.23 g/mol
LogP2.34
Rot. Bonds2

About (4-ethylphenyl)methanamine;2,2,2-trifluoroacetic acid

(4-ethylphenyl)methanamine;2,2,2-trifluoroacetic acid (PubChem CID 70207197) has the molecular formula C11H14F3NO2 and a molecular weight of 249.23 g/mol. Its IUPAC name is (4-ethylphenyl)methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4-ethylphenyl)methanamine;2,2,2-trifluoroacetic acid
PubChem CID70207197
Molecular FormulaC11H14F3NO2
Molecular Weight249.23 g/mol
Exact Mass249.10
IUPAC Name(4-ethylphenyl)methanamine;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(CN)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H13N.C2HF3O2/c1-2-8-3-5-9(7-10)6-4-8;3-2(4,5)1(6)7/h3-6H,2,7,10H2,1H3;(H,6,7)
InChIKeyKZYCIUSRPGFECK-UHFFFAOYSA-N
XLogP2.34
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(aminomethyl)phenyl]propan-1-one;2,2,2-trifluoroacetic acid
CID 66921022
2-[4-(aminomethyl)phenyl]-2-fluoropropanoic acid
CID 138583978
2-[4-(aminomethyl)phenyl]guanidine;bis(2,2,2-trifluoroacetic acid)
CID 22010103
3-(4-ethylphenyl)-2,2-difluoropropanoic acid
CID 116838202
[4-(4-ethylphenyl)phenyl]methanamine;hydrochloride
CID 178203189
(4-pyridin-2-ylphenyl)methanamine;2,2,2-trifluoroacetic acid
CID 68670040
N-[[4-(aminomethyl)phenyl]methyl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 70094597
(4-tert-butylphenyl)methanamine;oxalic acid
CID 146079454
N-[[4-(aminomethyl)phenyl]methyl]-4-ethylbenzamide
CID 60918762
(4-phenyldiazenylphenyl) 4-(aminomethyl)benzoate;2,2,2-trifluoroacetic acid
CID 167797553
ethyl 4-[[4-(aminomethyl)phenyl]methylamino]-6-tert-butylpyrimidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 146092905
4-ethylbenzoic acid;formaldehyde
CID 155718391

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl)methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of (4-ethylphenyl)methanamine;2,2,2-trifluoroacetic acid (CID 70207197) is (4-ethylphenyl)methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4-ethylphenyl)methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4-ethylphenyl)methanamine;2,2,2-trifluoroacetic acid is CCc1ccc(CN)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (4-ethylphenyl)methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is KZYCIUSRPGFECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N.C2HF3O2/c1-2-8-3-5-9(7-10)6-4-8;3-2(4,5)1(6)7/h3-6H,2,7,10H2,1H3;(H,6,7).
What are the key properties of (4-ethylphenyl)methanamine;2,2,2-trifluoroacetic acid?
(4-ethylphenyl)methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 249.23 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl)methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70207197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).