N-[[3,5-difluoro-4-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-1-amine

C14H18F5NO — CID 115513284

IUPACN-[[3,5-difluoro-4-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)c(OCCCC(F)(F)F)c(F)c1
InChIInChI=1S/C14H18F5NO/c1-2-5-20-9-10-7-11(15)13(12(16)8-10)21-6-3-4-14(17,18)19/h7-8,20H,2-6,9H2,1H3
InChIKeyBQVAASRWQYRTSD-UHFFFAOYSA-N
MW311.29 g/mol
LogP4.19
Rot. Bonds8

About N-[[3,5-difluoro-4-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-1-amine

N-[[3,5-difluoro-4-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-1-amine (PubChem CID 115513284) has the molecular formula C14H18F5NO and a molecular weight of 311.29 g/mol. Its IUPAC name is N-[[3,5-difluoro-4-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3,5-difluoro-4-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-1-amine
PubChem CID115513284
Molecular FormulaC14H18F5NO
Molecular Weight311.29 g/mol
Exact Mass311.13
IUPAC NameN-[[3,5-difluoro-4-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)c(OCCCC(F)(F)F)c(F)c1
InChIInChI=1S/C14H18F5NO/c1-2-5-20-9-10-7-11(15)13(12(16)8-10)21-6-3-4-14(17,18)19/h7-8,20H,2-6,9H2,1H3
InChIKeyBQVAASRWQYRTSD-UHFFFAOYSA-N
XLogP4.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[3,5-difluoro-4-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-1-amine
CID 116615145
3-[2,6-difluoro-4-(propylaminomethyl)phenoxy]propan-1-ol
CID 79891940
1-[3,5-difluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylmethanamine
CID 115513282
N-[[3,5-difluoro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine
CID 103032859
6-[2,6-difluoro-4-(propylaminomethyl)phenoxy]hexan-1-ol
CID 107702737
N-[[3,5-dimethyl-4-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine
CID 64553318
N-[(3,5-difluoro-4-pentoxyphenyl)methyl]-2-methoxyethanamine
CID 79891677
methyl 3-[2,6-difluoro-4-(propylaminomethyl)phenoxy]propanoate
CID 79892021
N-[[4-(2,2-difluoroethoxy)-3,5-difluorophenyl]methyl]propan-1-amine
CID 79891944
N-[(3,5-difluoro-4-prop-2-enoxyphenyl)methyl]propan-1-amine
CID 79892254
3-[2,6-difluoro-4-(propylaminomethyl)phenoxy]-N-ethylpropanamide
CID 79882732
N-[(3,5-difluoro-4-heptoxyphenyl)methyl]ethanamine
CID 79892240

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-difluoro-4-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3,5-difluoro-4-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-1-amine (CID 115513284) is N-[[3,5-difluoro-4-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3,5-difluoro-4-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3,5-difluoro-4-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-1-amine is CCCNCc1cc(F)c(OCCCC(F)(F)F)c(F)c1.
What is the InChIKey of N-[[3,5-difluoro-4-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-1-amine?
The InChIKey is BQVAASRWQYRTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F5NO/c1-2-5-20-9-10-7-11(15)13(12(16)8-10)21-6-3-4-14(17,18)19/h7-8,20H,2-6,9H2,1H3.
What are the key properties of N-[[3,5-difluoro-4-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-1-amine?
N-[[3,5-difluoro-4-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-1-amine has a molecular weight of 311.29 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-difluoro-4-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 115513284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).