N-[(4-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine

C12H16F3NO — CID 55173586

IUPACN-[(4-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine
SMILESCCOc1ccc(CNCCC(F)(F)F)cc1
InChIInChI=1S/C12H16F3NO/c1-2-17-11-5-3-10(4-6-11)9-16-8-7-12(13,14)15/h3-6,16H,2,7-9H2,1H3
InChIKeyKYFBBJGLAHZHQO-UHFFFAOYSA-N
MW247.26 g/mol
LogP3.13
Rot. Bonds6

About N-[(4-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine

N-[(4-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine (PubChem CID 55173586) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine
PubChem CID55173586
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC NameN-[(4-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine
SMILESCCOc1ccc(CNCCC(F)(F)F)cc1
InChIInChI=1S/C12H16F3NO/c1-2-17-11-5-3-10(4-6-11)9-16-8-7-12(13,14)15/h3-6,16H,2,7-9H2,1H3
InChIKeyKYFBBJGLAHZHQO-UHFFFAOYSA-N
XLogP3.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine
CID 64553735
N-[(4-butoxyphenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115491421
N-[(4-ethoxyphenyl)methyl]-3-fluoropropan-1-amine
CID 115733079
1-(4-ethoxyphenyl)-N-[(4-ethoxyphenyl)methyl]methanamine;hydrochloride
CID 170995213
N-[[4-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine
CID 115513082
3-[(4-ethoxyphenyl)methylamino]propan-1-ol
CID 7991761
N-[(4-ethoxyphenyl)methyl]hexan-1-amine;hydrochloride
CID 17291090
N-[(4-ethoxyphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine
CID 113405276
N-(bromomethyl)-1-(4-ethoxyphenyl)methanamine
CID 115261867
2-cyclobutyl-N-[(4-ethoxyphenyl)methyl]ethanamine
CID 115690193
(E)-N-[(4-ethoxyphenyl)methyl]pent-3-en-1-amine
CID 115629115
N-[(4-ethoxyphenyl)methyl]-4-methylpentan-1-amine
CID 60744254

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine?
The IUPAC name of N-[(4-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine (CID 55173586) is N-[(4-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for N-[(4-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for N-[(4-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine is CCOc1ccc(CNCCC(F)(F)F)cc1.
What is the InChIKey of N-[(4-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine?
The InChIKey is KYFBBJGLAHZHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-2-17-11-5-3-10(4-6-11)9-16-8-7-12(13,14)15/h3-6,16H,2,7-9H2,1H3.
What are the key properties of N-[(4-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine?
N-[(4-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine has a molecular weight of 247.26 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 55173586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).