(2E)-2-(fluoromethylidene)-4-(3-fluorophenyl)butan-1-amine;2,2,2-trifluoroacetic acid

C13H14F5NO2 — CID 66982732

IUPAC(2E)-2-(fluoromethylidene)-4-(3-fluorophenyl)butan-1-amine;2,2,2-trifluoroacetic acid
SMILESNC/C(=C/F)CCc1cccc(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H13F2N.C2HF3O2/c12-7-10(8-14)5-4-9-2-1-3-11(13)6-9;3-2(4,5)1(6)7/h1-3,6-7H,4-5,8,14H2;(H,6,7)/b10-7+;
InChIKeyMPLDTRUPVFFEAP-HCUGZAAXSA-N
MW311.25 g/mol
LogP3.20
Rot. Bonds4

About (2E)-2-(fluoromethylidene)-4-(3-fluorophenyl)butan-1-amine;2,2,2-trifluoroacetic acid

(2E)-2-(fluoromethylidene)-4-(3-fluorophenyl)butan-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 66982732) has the molecular formula C13H14F5NO2 and a molecular weight of 311.25 g/mol. Its IUPAC name is (2E)-2-(fluoromethylidene)-4-(3-fluorophenyl)butan-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2E)-2-(fluoromethylidene)-4-(3-fluorophenyl)butan-1-amine;2,2,2-trifluoroacetic acid
PubChem CID66982732
Molecular FormulaC13H14F5NO2
Molecular Weight311.25 g/mol
Exact Mass311.09
IUPAC Name(2E)-2-(fluoromethylidene)-4-(3-fluorophenyl)butan-1-amine;2,2,2-trifluoroacetic acid
SMILESNC/C(=C/F)CCc1cccc(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H13F2N.C2HF3O2/c12-7-10(8-14)5-4-9-2-1-3-11(13)6-9;3-2(4,5)1(6)7/h1-3,6-7H,4-5,8,14H2;(H,6,7)/b10-7+;
InChIKeyMPLDTRUPVFFEAP-HCUGZAAXSA-N
XLogP3.20
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-2-[(3-fluorophenyl)methyl]prop-2-en-1-amine;hydrochloride
CID 66983127
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4-[3-(3-fluorophenyl)propanoyl]benzoic acid
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2-fluoro-4-(3-fluorophenyl)-2-methylbutanoic acid
CID 83855515
benzyl 2-[3-(3-fluorophenyl)propanoylamino]acetate
CID 31949955
2-amino-6-(3-fluorophenyl)-2,4-dimethylhexanoic acid
CID 151774149
(E)-1,5-bis(3-fluorophenyl)pent-1-en-3-one
CID 102288394
1-(3-aminophenyl)-3-(3-fluorophenyl)propan-1-one
CID 82117867
4-(3-fluorophenyl)butanoyloxidanium
CID 160822973
3-[2-(3-fluorophenyl)ethoxy]propanoic acid
CID 59296248
3-(3-fluorophenyl)-N,N-bis(prop-2-enyl)propanamide
CID 78829539
3-[3-[2-(3-fluorophenoxy)ethoxy]phenyl]propanoic acid
CID 142194169

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(fluoromethylidene)-4-(3-fluorophenyl)butan-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of (2E)-2-(fluoromethylidene)-4-(3-fluorophenyl)butan-1-amine;2,2,2-trifluoroacetic acid (CID 66982732) is (2E)-2-(fluoromethylidene)-4-(3-fluorophenyl)butan-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2E)-2-(fluoromethylidene)-4-(3-fluorophenyl)butan-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2E)-2-(fluoromethylidene)-4-(3-fluorophenyl)butan-1-amine;2,2,2-trifluoroacetic acid is NC/C(=C/F)CCc1cccc(F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (2E)-2-(fluoromethylidene)-4-(3-fluorophenyl)butan-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is MPLDTRUPVFFEAP-HCUGZAAXSA-N. The full InChI is InChI=1S/C11H13F2N.C2HF3O2/c12-7-10(8-14)5-4-9-2-1-3-11(13)6-9;3-2(4,5)1(6)7/h1-3,6-7H,4-5,8,14H2;(H,6,7)/b10-7+;.
What are the key properties of (2E)-2-(fluoromethylidene)-4-(3-fluorophenyl)butan-1-amine;2,2,2-trifluoroacetic acid?
(2E)-2-(fluoromethylidene)-4-(3-fluorophenyl)butan-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 311.25 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(fluoromethylidene)-4-(3-fluorophenyl)butan-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66982732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).